STM Journals publishes over 100 journals covering science, technology, and medicine. It aims to promote research and publish original research, reviews, short articles, and case studies through peer review. Key features include rapid online publication, linking authors, and worldwide circulation and visibility. STM Journals invites papers from conferences and offers options for publishing conference proceedings. It has a large international editorial board and readership.

1. Research & Reviews: A Journal of
Drug Design & Discovery
(RRJoDDD)
ISSN 2349-9036 (Online)
September–December 2016
conducted
Ch Instrumentation/ /
/
Energy Science/ /
22
STMJournals invitesthepapers
from the National Conferences,
International Conferences, Seminars
conducted by Colleges, Universities,
Research Organizations etc. for
Conference Proceedings and Special
Issue.
xSpecial Issues come in Online and
Printversions.
xSTM Journals offers schemes to
publish such issues on payment and
gratis(online)basisas well.
To g e t m o r e i n f o r m a t i o n :
stmconferences.com
Over 500 Indian and International
Subscribers.
30,000 Top Researchers, Scientists,
Authors and Editors All Over the
WorldAssociated.
Editorial/ Reviewer Board Members :
.
1000
+
1,00,000 Visitors to STM Website+
From 140 CountriesQuarterly.
+
10,000 Downloads from STM
+
Website.
GLOBAL READERSHIP STATISTICS
STM Journals
Empowering knowledge
Free Online Registration
ISO: 9001Certified
www.stmjournals.com
STM JOURNALS
Scientific Technical Medical

2. STM Journals, a strong initiative by Consortium E-Learning Network Private Ltd. (established 2006), was
launched in the year 2010 under the support and guidance by our esteemed Editorial and Advisory Board
Membersfromrenownedinstitutes.
Objectives:
 Promotion of Scientific, Technical and Medical research.
 Publication of Original Research/Review, Short Articles and Case Studies through
Peer Review process.
 Publishing Special Issues on Conferences.
 Preparing online platform for print journals.
 Empowering the libraries with online and print Journals in Scientific, Technical
and Medical domains.
 Publishing and distribution of books on various subjects in the category of Nanotechnology,
Scientific and Technical Writing, and Environment, Health and Safety.
SalientFeatures:
 A bouquet of 100+ Journals that fall under Science, Technical and Medical domains.
 Employs Open Journals System (OJS)—a journal management and publishing system.
 The first and one of the fastest growing publication website in India as well as in abroad
for its quality and coverage.
 Rapid online submission and publication of papers, soon after their formal
acceptance/finalization.
 Facilitates linking with the other authors or professionals.
 Worldwide circulation and visibility.
Research & Reviews: A Journal of Drug Design & Discovery
ISSN: 2349-9036(online)
Focus and Scope Covers
 Structurebaseddrug design
 MedicinalChemistry&Pharmacokinetics
 Protein–proteininteractions
 Protein&Peptidedrugs
 QSAR, MolecularModelling
 Targetbaseddesign
 PharmacoreModelling
Research & Reviews: A Journal of Drug Design & Discovery is published (frequency: three times a year) in India by
STM Journals (division of Consortium e-Learning Network Private Ltd. Pvt.) The views expressed in the articles do not
necessarily reflect of the Publisher. The publisher does not endorse the quality or value of the advertised/sponsored
products described therein. Please consult full prescribing information before issuing a prescription for any products
mentionedinthispublication.
No part of this publication may be reproduced, stored in retrieval system or transmitted in any from without written
permissionof thepublisher.
To cite any of the material contained in this Journal, in English or translation, please use the full English reference at the
beginningof eacharticle.Toreuseanyofthematerial,pleasecontactSTM Journals (info@stmjournals.com)
STM Journals

3. STM Journals (division of Consortium e-Learning Network Private Ltd. ) having its Marketing office located at Office
No. 4, First Floor, CSC pocket E Market, Mayur Vihar Phase II, New Delhi-110091, India is the Publisher of Journal.
Statements and opinions expressed in the Journal reflect the views of the author(s) and are not the opinion of STM
Journals unless so stated.
Subscription Information and Order:
 NationalSubscription:
Print-Rs 3750/-perJournal( includes3printissues), SingleIssue copypurchase:Rs 1500.
Online - Rs 3750/- per Journal inclusive Service Tax ( includes 3 online issues), Single Issue purchase: Rs 1500
inclusiveServiceTax
Print+Online-Rs 5000/-perJournalinclusiveServiceTax( includes3print&onlineissues).
 International Subscription:
 Online Only- $199, Print Only-$299 (includes 3 print issues)
 Online + Print-$399 (includes 3 print issues + online access of published back volumes )
To purchase print compilation of back issues please send your query at info@stmjournals.com
Subscription must be prepaid. Rates outside of India includes delivery. Prices subject to change without notice.
Mode of Payment: At par cheque, Demand draft, and RTGS (payment to be made in favor of
Consortium E-Learning Network. Pvt. ltd., payable at Delhi/New Delhi.
Online Access Policy
A). For Authors:
In order to provide maximum citation and wide publicity to the authors work, STM Journals also have Open Access
Policy, authors who would like to get their work open access can opt for Optional Open Access publication at
nominal cost as follows
India, SARC and African Countries: INR 2500 or 100 USD including single hard copy of Author's Journal.
Other Countries: USD 200 including single hard copy of Author's Journal.
B). For Subscribers:
 Online access will be activated within 72 hours of receipt of the payment (working days), subject to receipt of
correct information on user details/Static IP address of the subscriber.
 The access will be blocked:
 If the user requests for the same and furnishes valid reasons for blocking.
 Due to technical issue.
 Misuse of the access rights as per the access policy.
Advertising and Commercial Reprint Inquiries: STM Journals with wide circulation and visibility offer an excellent
media for showcasing/promotion of your products/services and the events-namely, Conferences, Symposia/Seminars
etc. These journals have very high potential to deliver the message across the targeted audience regularly with each
published issue. The advertisements on bulk subscriptions, gift subscriptions or reprint purchases for distribution etc. are
alsoverywelcome.
Lost Issue Claims: Please note the following when applying for lost or missing issues:
 Claims for print copies lost will be honored only after 45 days of the dispatch date and before publication of the
next issue as per the frequency.
 Tracking id for the speed post will be provided to all our subscribers and the claims for the missing Journals will
be entertained only with the proofs which will be verified at both the ends.
 Claims filed due to insufficient (or no notice) of change of address will not be honored.
 Change of Address of Dispatch should be intimated to STM Journals at least 2 months prior to the dispatch
schedule as per the frequency by mentioning subscriber id and the subscription id.
 Refund requests will not be entertained.
Legal Disputes
All the legal disputes are subjected to Delhi Jurisdiction only. If you have any questions, please contact the Publication
Management Team: info@stmjournals.com; Tel : +91 0120-4781211.

4. Gargi Asha Jha
Manager (Publications)
PUBLICATION MANAGEMENT TEAM
Internal Members
External Members
Bimlesh Lochab
Assistant Professor
Department of Chemistry
School of Natural Sciences, Shiv Nadar University
Gautam Buddha Nagar, Uttar Pradesh, India
Dr. Rajiv Prakash
Professor and Coordinator
School of Materials Science and Technology
Indian Institute of Technology (BHU), Varanasi
Uttar Pradesh, India
Dr. Rakesh Kumar
Assistant Professor
Department of Applied Chemistry
BIT Mesra, Patna,
Bihar, India
Prof. S. Ramaprabhu
Alternative Energy and Nanotechnology Technology
Laboratory, Department of Physics
Indian Institute of Technology, Chennai
Tamil Nadu, India
Himani Pandey
Isha Chandra
Senior Associate Editors
Dr. Yog Raj Sood
Dean (Planning and Development)
Professor, Department of Electrical Engineering
National Institute of Technology, Hamirpur
Himachal Pradesh, India
Prof. Chris Cannings
Professor, School of Mathematics and Statistics
University of Sheffield,
Sheffield
United Kingdom
Dr. D. K. Vijaykumar
MS, MCh (Surgical Oncology), Professor and
Head Department of Surgical Oncology
Amrita Institute of Medical Sciences and Research Centre
Ponekkara, Cochin, Kerala, India
Dr. Durgadas Naik
Associate Professor (Microbiology)
Management and Science University,
University Drive, Seksyen13
Selangor, Malaysia
Prof. José María Luna Ariza
Department of Computer Sciences and
Numerical Analysis
Campus of Rabanales
University of Córdoba, Spain
Dr. Khaiser Nikam
Professor, Library and Information Science
Department of Library and Information Science
University of Mysore
Mysore, India
Quaisher J Hossain
Senior Editor
Group Managing Editor
Dr. Archana Mehrotra
Managing Director
CELNET, Delhi, India
Meenakshi Tripathi
Shivani Sharma
Chairman
Mr. Puneet Mehrotra
Director
Shambhavi Mishra
Associate Editors
Sugandha Mishra

5. Prof. Priyavrat Thareja
Director Principal
Rayat Institute of Engineering and
Information Technology
Punjab, India
Dr. Baldev Raj
Director, National Institute of Advanced Studies
Indian Institute of Science campus Bangalore
Karnataka, India
Former Director
Indira Gandhi Centre for Atomic Research,
Kalpakkam, Tamil Nadu, India
Dr. Pankaj Poddar
Senior Scientist
Physical and Materials Chemistry Division,
National Chemical Laboratory
Pune, Maharastra India
Prof. D. N. Rao
Professor and Head
Department of Biochemistry
All India Institute of Medical Sciences
New Delhi, India
Dr. Nandini Chatterjee Singh
Additional Professor
National Brain Research Centre
Manesar, Gurgaon
Haryana, India
Dr. Ashish Runthala
Lecturer, Biological Sciences Group
Birla Institute of Technology and Science
Pilani, Rajasthan,
India
Dr. Bankim Chandra Ray
Professor and Ex-Head of the Department
Department of Metallurgical and
Materials Engineering
National Institute of Technology, Rourkela
Odisha, India
Prof. Yuwaraj Marotrao Ghugal
Professor and Head
Department of Applied Mechanics
Government College of Engineering
Vidyanagar, Karad
Maharashtra, India
Dr. Hardev Singh Virk
Visiting Professor, Department of Physics
University of SGGS World University
Fatehgarh Sahib, Punjab,
India
Former Director Research
DAV Institute of Engineering and Technology
Jallandhar, India
Dr. Shrikant Balkisan Dhoot
Senior Research Scientist, Reliance
Industries Limited, Mumbai, India
Former Head (Research and Development)
Nurture Earth R&D Pvt Ltd., MIT Campus
Beed Bypass Road, Aurangabad
Maharashtra, India
STM JOURNALS
ADVISORY BOARD

6. Dr. Rakesh Kumar
Assistant Professor
Department of Applied Chemistry
Birla Institute of Technology
Patna, Bihar, India
Prof. Subash Chandra Mishra
Professor
Department of Metallurgical and
Materials Engineering
National Institute of Technology, Rourkela
Odisha, India
Dr. Shankargouda Patil
Assistant Professor
Department of Oral Pathology
KLE Society's Institute of Dental Sciences
Bangalore, Karnataka, India
Prof. Sundara Ramaprabhu
Professor
Department of Physics
Indian Institute of Technology Madras
Chennai, Tamil Nadu
India
Dr. Baskar Kaliyamoorthy
Associate Professor
Department of Civil Engineering
National Institute of Technology, Trichy
Tiruchirappalli, Tamil Nadu, India
STM JOURNALS
ADVISORY BOARD

7. Editorial Board
Dr. A Srinivasa Rao
Professor & HOD Dept. of Pharmaceutical
Analysis & QA Shri Vishnu
College of Pharmacy Vishnupur, A.P,
India.
Dr. Amita Verma
Head Dept. of Pharmaceutical Sciences,
SHIATS-Deemed University,
Allahabad, India.
Dr. Arabinda Nayak
HOD, Department of Pharmacology,
Gujarat Technological University,
India.
Dr. Deepika Singh
Medical Chemistry Division
CSIR - Indian Institute of
Integrative Medicine, Canal Road,
Jammu, India.
Dr. Anita Mahapatra
Assistant Professor, Dept. of Natural
Products NIPER, Ahmedabad,
Gujarat, India.
Dr. Abhay Dharamsi
Professor and Head Dept. of
Pharmaceutics Maliba Pharmacy College
Bardoli-Mahuva Road,
Gujarat, India.
Dr. George D Geromichalos
Head, Molecular Modeling & Drug
Design Symeonidion Research
Center Theagenion Cancer Hospital,
Greece.
Dr. Jayarajakumar Kalaimani
Faculty of Pharmacy, AIMST University,
Bedong, Malaysia.
Dr. K.K Sivakumar
Assistant Professor,
Department of Pharmaceutical Chemistry,
KMCH College of Pharmacy,
Coimbatore, India.
Miss Maushmi Shailesh Kumar
Assistant Professor, Dept. of Pharmaceutical
Biotechnology, SPPSPTM, NMIMS University,
Mumbai, India.
Dr Murugesan Sankaran
Assistant Professor, Department of
Pharmacy, Birla Institute of Technology,
Pilani, Rajasthan, India.
Dr. Muthyala Murali Krishna Kumar
Assistant Professor, College of
Pharmaceutical
Sciences, Andhra, India.

8. Editorial Board
Dr. Suneel .I. Majagi
Associate Professor
Department of Pharmacology
J.N.Medical College
Belgaum, Karnataka, India.
Mr. T Durai Ananda Kumar
Sr Assistant Professor,
Dept of Pharmaceutical Chemistry,
Gokaraju Rangaraju College of Pharmacy,
Nizampet, Hyderabad, India.
Dr. Udayabanu Malairaman
Assistant Professor, Department of
Pharmacy, Jaypee University of
Information Technology, Solan, H.P,
India.
Dr. V. Ravichandran
Faculty of Pharmacy, AIMST University,
Semeling, Kedah, Malaysia.
Dr. Jenifer Solomon Rajan
Asst. Profesor, Department of
Biotechnology, Bon Secours College
for Womens, Thanjavur,
Tamilnadu, India.
Dr. Santanu Chakraborty
Assistant Professor, Department:
Pharmaceutics, Dr. B. C. Roy
Engineering College, Kolkata, India.
Dr. Sandip Prabhakar Zine
Assistant Professor, Department of
Pharmaceutical Chemistry, Vivekanand
Education Society's College of Pharmacy,
Mumbai, India.
Dr. Nahlah Elkudsiah Ismail
Faculty of Pharmacy, Universiti Teknologi
MARA (UiTM) Puncak Alam Campus,
Bandar Puncak Alam, Selangor,
Malaysia.
Dr. Mudit Dixit
Head-Department of Drug Regulatory
Affairs & Assistant Professor
(Pharmaceutics)(Senior Grade), NGSM
Institute of Pharmaceutical Sciences,
Mangalore, India.
Dr. Shihabuddin Bin Ahmad
Senior Lecturer Faculty of Pharmacy,
Universiti Teknologi MARA, Puncak
Alam, Selangor, Malaysia.
Ms. Soh Yee Chang
Faculty of Pharmacy
UiTM Puncak Alam Campus
Malaysia.
Dr. R Narayana Charyulu
Vice Principal, Professor & HoD Department
of Pharmaceutics, Nitte Gulabi Shetty
Memorial Institute of Pharmaceutical
Sciences, Deralakatte, Mangalore-575 018

9. Editorial Board
Dr. Nishant Shukla
Lecturer Head of Kayachikitsa,
Co-ordinator daivyavyapashrya
chikitsa Kendra, India.
Dr. Poonam Singh
Scientist CSIR-Central Drug Research
Institute, Lucknow, India.
Mrs. Priti Jain
Dept. of Pharmacy, Birla Institute of
Technology and Science, Pilani, India.
Dr. R.K Singh
Senior Principal Scientist, CDRI,
Lucknow, India.
Dr. Pratap Chandra Acharya
Assistant Professor, Dept. of
Pharmaceutical Chemistry, SPPSPTM,
SVKM'S NMIMS University, Mumbai,
India.
Dr. P. Senthil Kumar
Assistant Professor, KMCH College
of Pharmacy, Coimbatore, India.
Dr. Sadia Sultan
Lecturer, Faculty of Pharmacy, UiTM
Puncak Alam Campus Bandar Puncak
Alam Selangor, Malaysia.
Dr. Sanghapal D. Sawant
CSIR-Indian Institute of Integrative
Medicine, Jammu, India.
Dr. Sapna Shrikumar
Principal, Moulana College of Pharmacy,
Angadippuram , Perinthalmanna,
Malappuram, Kerala, India.
Dr. Shashank K Singh
Senior Scientist, CSIR-Indian Institute of
Integrative Medicine ,Canal Road Jammu,
India.
Dr. P.K. Kulkarni
Professor and Head, Dept of
Pharmaceutics, J.S.S.College
of Pharmacy, S.S.Nagar,
Mysore, Karnataka, India.
Mr. Parmeshwar Bajirao Katare
M.S (Pharm) Pharmacology and Toxicology,
Drug Discovery
Research Center (DDRC), (THSTI),
Udyog Vihar, Gurgaon, Haryana, India.

10. It is my privilege to present the print version of the [Volume 3 Issue 3] of our Research & Reviews:A
Journal of Drug Design & Discovery, 2016. The intension of RRJoDDD is to create an atmosphere
thatstimulatesvision,researchandgrowthintheareaof Drug Design &Discovery.
Timely publication, honest communication, comprehensive editing and trust with authors and
readers have been the hallmark of our journals. STM Journals provide a platform for scholarly
research articles to be published in journals of international standards. STM journals strive to publish
qualitypaperinrecordtime,makingitaleaderinserviceandbusiness offerings.
The aim and scope of STM Journals is to provide an academic medium and an important reference
for the advancement and dissemination of research results that support high level learning, teaching
andresearchinalltheScience,TechnologyandMedicaldomains.
Finally, I express my sincere gratitude to our Editorial/Reviewer board, Authors and publication
team for their continued support and invaluable contributions and suggestions in the form of
authoring writeups/reviewing and providing constructive comments for the advancement of the
journals.With regards to their due continuous support and co-operation, we have been able to publish
qualityResearch/Reviewsfindingsfor our customersbase.
Ihopeyouwillenjoyreadingthisissue andwewelcomeyourfeedbackonanyaspectof theJournal.
Dr.ArchanaMehrotra
ManagingDirector
STM Journals
Director's Desk
STM JOURNALS

11. 1. QSAR Studies on Schiff Bases of Pyrrole-2-Carboxaldehyde for Antimicrobial Activity
Ashwani Kumar, Pardeep Kumar, Parvin Kumar 1
2. Semiempirical Modeling and Docking Studies of Pyrrole-2-Carboxaldehyde Schiff Bases
Ashwani Kumar, Pardeep Kumar, Parvin Kumar 9
3. QSAR Studies of 3-(4-(3-(Substitutedphenyl) Acryloyl) Phenyl)-2-Substituted
phenyl/Phenylthiazolidin-4-ones for Anticancer Activity
Ashwani Kumar, Ruchika Goyal, Sunil Kumar, Sandeep Jain, Parvin Kumar 16
4. In vitro Cytotoxicity of 17-Oxo-5-androsten-3β-yl esters against Liver, Neuroblastoma and
Colon Cancer Cell Lines
Neelima Dhingra 23
5. Medicinal Chemistry of Nanoparticles for Cancer Theranostics
Sandip Zine, Sarita Kunchikorve, Pooja Dubey 28
ContentsResearch & Reviews: A Journal of Drug Design & Discovery

12. RRJoDDD (2016) 1-8 © STM Journals 2016. All Rights Reserved Page 1
Research & Reviews: A Journal of Drug Design & Discovery
ISSN: 2349-9036(online)
Volume 3, Issue 3
www.stmjournals.com
QSAR Studies on Schiff Bases of
Pyrrole-2-Carboxaldehyde for Antimicrobial Activity
Ashwani Kumar1,
*, Pardeep Kumar1
, Parvin Kumar2
1
Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology,
Hisar, Haryana, India
2
Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana, India
Abstract
Pyrrole and Schiff bases are therapeutically significant organic moieties. QSAR (Quantitative
structure-activity relationship) studies of thirteen pyrrole-2-carboxyaldehyde Schiff bases
have been described for antimicrobial activity against S. epidermidis, E. coli and S. aureus.
Described 2D QSAR models are statistically significant models with good fitting ability and
robustness. The Q2
value is more than 0.5 for all discussed models which confirms the internal
predictive power of the derived QSAR equations. Molecular weight, autocorrelation
descriptors and burden modified eigenvalues descriptors were important in explanation of
antimicrobial activity trends.
Keywords: Schiff bases, antimicrobial, QSAR, descriptors
INTRODUCTION
The importance of compounds with
heterocyclic nucleus is increasing due to their
significant therapeutic actions. Among them,
five membered heterocycles containing at least
one nitrogen atom have attained special
attention of researchers. Pyrrole moiety is
present in many compounds possessing
various types of activities like antimicrobial
[1], antidiabetic [2], anti-inflammatory [3],
and anticancer [4]. Some examples of
marketed drugs containing pyrrole nucleus are
tallimustine, BM 212, atrovastatin,
pyrrolomycin B, pyoluteorin and pyrrolnitrin
[1]. Schiff bases prepared from heterocyclic
moieties possess many pharmacological
activities e.g. anticholinesterase [5–7], anti-
inflammatory [8], anti-HIV [9], antimicrobial
[10], anticonvulsant [11], antifungal [12],
antibacterial [13], and antitumor [14].
Preparation of Schiff bases is very easy and
these are used as intermediates for synthesis of
many important organic molecules [10].
QSAR (Quantitative structure-activity
relationship) study is an effective technique to
explore the relationship amid pharmacological
activity and structural features of the
compounds. QSAR tool makes the drug
discovery process economic and faster by
reducing the cost and time involved.
Therefore, developing a QSAR model for
biologically active chemicals is an important
step for further discovery of novel drugs. 2D
QSAR methods are easy to apply and their
interpretation is also simple [15]. Inspired by
the above facts, we describe herein the QSAR
studies for antimicrobial activity of Schiff
bases derived from pyrrole-2-carboxyaldehyde
reported in literature [10].
QSAR STUDIES
Data
A dataset of thirteen Schiff bases derived from
pyrrole-2-carboxyaldehyde was used for
QSAR studies [10].
Structure of Schiff Bases
The (2D) structures of the molecules were
made using Marvin Sketch (5.10) [16] and
optimized as per the reported procedure [15].
Generation of Descriptors
For developing a QSAR model, the molecules
were represented by molecular properties and
these were calculated using PaDEL Descriptor
2.12 program [17]. The constant or near
constant parameters were not used. Also, the

13. RRJoDDD (2016) 9-15 © STM Journals 2016. All Rights Reserved Page 9
Research & Reviews: A Journal of Drug Design & Discovery
ISSN: 2349-9036(online)
Volume 3, Issue 3
www.stmjournals.com
Semiempirical Modeling and Docking Studies of
Pyrrole-2-Carboxaldehyde Schiff Bases
Ashwani Kumar1,
*, Pardeep Kumar1
, Parvin Kumar2
1
Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology,
Hisar, Haryana, India
2
Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana, India
Abstract
Docking stimulation of antimicrobial compound SB7 against the active site of Mandelate
racemase has been accomplished. This compound was engaged in various types of
interactions with the binding site residues. Further, molecular modeling of all the target
compounds was performed using MOPAC 2016 and various parameters were identified. SB1,
SB2 and SB5 were found to be most stable compounds and had highest dipole moment. The
compound SB8 came out to be most nucleophilic compound while SB10 was least
electrophilic. Electrostatic potential surface of all the compounds has also been computed.
Keywords: Schiff bases, antimicrobial, docking, MOPAC, PM7
INTRODUCTION
Pyrrole-2-carboxyaldehye is a nitrogen
containing five membered ring moiety
possessing various types of biological
activities like anti-inflammatory [1],
antimalarial [2], antimicrobial [3], anticancer
[4], anticonvulsant [5], antidiabetic [6],
antioxidant [7], and anti-HIV [8]. Schiff bases
are also known as imines (–N=CH–) or
azomethine. These are synthesized by
condensation of primary amine with aldehyde
or ketone derivatives by removal of water
molecule.
Schiff bases are generally most widely used
organic compounds by which we can form
various types of derivatives like intermediates
of various organic reactions, polymer
stabilizer, pigments, dyes etc.
They also exhibit broad spectrum of activities
like- antibacterial [9], antifungal [9, 10],
anticancer [11], anti-inflammatory [12], anti-
candida [13], analgesic [14], antiviral [15],
anti TB [16], and anticholinesterase [17–19].
Molecular modeling is an excellent tool to
study geometry, electrostatic potential,
stability, reactivity and biological properties of
chemical moieties. Semiemperical methods
have been widely used for these types of
studies due to their faster responses and
accuracy. MOPAC is excellent software used
for performing molecular modeling
studies [20].
Molecular docking is a part of molecular
modeling used in structure based drug design.
It involves anchoring of a ligand (usually
small organic compounds, proteins or nucleic
acid) into the active site or allosteric sites of
the target molecule (protein, nucleic acid).
This technique has resulted in discovery of
various novel therapeutically active
molecules [21].
Schiff bases of pyrrole-2-carboxyaldehyde
showed good antimicrobial activity in the test
done by us [9]. Molecular modeling and
docking studies on these derivatives have not
been reported till now.
Therefore, in the present study we report
molecular modeling studies of all the
synthesized compounds and docking
stimulation of the most active compound SB7.
MATERIALS AND METHODS
The structures of the compounds were taken
from the literature and are given in Figure 1
and Table 1 [9].

14. RRJoDDD (2016) 16-22 © STM Journals 2016. All Rights Reserved Page 16
Research & Reviews: A Journal of Drug Design & Discovery
ISSN: 2349-9036(online)
Volume 3, Issue 3
www.stmjournals.com
QSAR Studies of 3-(4-(3-(Substitutedphenyl) Acryloyl)
Phenyl)-2-Substituted phenyl/Phenylthiazolidin-4-ones for
Anticancer Activity
Ashwani Kumar1
, Ruchika Goyal1,*
, Sunil Kumar1
, Sandeep Jain1
, Parvin Kumar2
1
Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology,
Hisar, Haryana, India
2
Department of Chemistry, Kurukshetra University, Kurukshetra, Haryana, India
Abstract
Both, Chalcone and 4-thiazolidinone, are therapeutically significant organic moieties with
anticancer activities. QSAR (Quantitative structure–activity relationship) studies of ten
synthesized chalcone-thiazolidinone hybrids have been described for anticancer activity
against three cancer cell lines: A-549 (Human lung adenocarcinoma), U-87 MG (Human
glioblastoma cancer cells) and COLO-205 (Human colon cancer cells). The developed linear
QSAR models have significant statistical quality showing good fitting ability and robustness.
The Q2
and R2
values of all the described models were more than 0.5 which corroborated the
internal predictive ability of the resultant QSAR equations. Wlambda3.mass, SC-3, FNSA-3,
BCUTp-1l, Wlambda1.unity descriptors were imperative in elucidation of anticancer activity
trends.
Keywords: Chalcone-thiazolidinone hybrids, anticancer activity, cell lines, QSAR
INTRODUCTION
Cancer is the main cause of death in
economically developed countries and the
second leading cause of death in developing
countries. The global burden of cancer
continues to increase largely because of the
aging and growth of the world population
along with an increasing adoption of cancer-
causing behaviors, particularly smoking, in
economically developing countries [1].
Heterocyclic compounds containing sulphur
and nitrogen, especially thiazolidinones, have
been widely explored for their applications in
the field of medicine. The 4-thiazolidinone
nucleus forms the heart of numerous
biologically active chemical compounds.
Some of the representatives of this
heterocyclic systems exhibit: antitumor, anti-
inflammatory, antibacterial, analgesic and
antihyperglycaemic activity [2–4]. Chalcone is
an aromatic ketone, generally derivative of
phenyl styryl ketone. These are abundant in
plants and are considered to be precursors of
flavonoids and isoflavonoids [5]. The broad
and potent activity of chalcones has
established it as one of the most
therapeutically vital scaffold [6]. Some
researchers have synthesized thiazolidinones
and chalcones with a variety of biological
activities [7]. Therefore, looking at the
importance of these two moieties, we
accommodated the chalcones with 4-
thiazolidinone nucleus in our previous
work [8].
Quantitative Structure Activity Relationship
(QSAR) technique has been effectively used
for screening of the potential drugs. This
approach is used to study the relationship
between the activity and structure of the
compounds in a mathematical way. This
technique uses calculated or experimental
molecular descriptors of the compounds as
independent variables along with the
biological activity as dependent variable.
Multidimensional QSAR techniques have been
reported in the literature [9–11]. Considering
these facts, we describe herein, the linear
QSAR studies of 3-(4-(3

15. RRJoDDD (2016) 23-27 © STM Journals 2016. All Rights Reserved Page 23
Research & Reviews: A Journal of Drug Design & Discovery
ISSN: 2349-9036(online)
Volume 3, Issue 3
www.stmjournals.com
In vitro Cytotoxicity of 17-Oxo-5-androsten-3β-yl esters
against Liver, Neuroblastoma and Colon Cancer Cell Lines
Neelima Dhingra*
Department of Pharmaceutical Chemistry, University Institute of Pharmaceutical Sciences,
Panjab University, Chandigarh, Panjab, India
Abstract
A tumor is abnormal growth of body tissue and steroidal derivatives represent a distinct class
of antineoplastic agents. Positioning of the oxo group on the parental steroid skeleton has
significant effect on the antineoplastic activity profile of the compounds. Recent work from
our laboratory has also demonstrated the effectiveness of 17-oxo-5-androsten-3β-yl ester
derivatives as potential antiproliferative agents and 5-alpha reductase inhibitors. The current
study was undertaken to investigate the cytotoxicity using sulforhodamine B dye (SRB ) assay
of the synthesized derivative against six more human cancer cell lines at the 1X 10-5
m (single
dose).
Keywords: Cytotoxicity, Human cancer cell lines, Steroids, Sulphorodamine B6
INTRODUCTION
Neoplasm is described by abnormal increase
in the number of cells, which may result not
only from increased cell proliferation but also
from decreased level in programmed cell death
(apoptosis) [1]. Cells die in response to
development signals, and the process is
characterized by number of biochemical
changes. Any influence between the
physiological process of cell proliferation and
cell death may lead to change in organ size
with the subsequent development of
abnormalities in particular organ [2]. So it is
reasonable to assume that cytotoxic agents act
by killing the cells or by preventing the cell
proliferation, thus are useful for the treatment
of disease that involve abnormal or
uncontrolled cell proliferation.
The steroid system, selected by the evolutionary
process to perform some of the most
fundamental biological functions, has not only
inspired the biochemists and endocrinologists,
but has also become the basis of the most
phenomenal developments in medicinal
chemistry. Naturally occurring steroids have
been modified at different positions to get active
molecule which show less or few undesirable
side-effect. Number of investigators have
synthesized and reported cyano-progesterone (1),
methylene homologue derivatives (2a-2d) and
16-substituted progesterone derivatives (3) as
potent cytotoxics and five alpha reductase
inhibitors [3–5]. Studies have revealed that the
location of the heteroatom or change in the
position of any group on the parent steroid
skeleton affects the cytotoxicity profile of the
compounds, as exemplified by the synthesis of
D homo progesterone (4) (Figure 1) [6].
Recent work from our laboratory described
the synthesis of esters of 17-oxo-5-
androsten 3β-ol and their evaluation as
antiproliferative agents and 5-alpha
reductase inhibitors [7]. This group of
steroids has displayed significant
antiproliferative activity as compared to
reference drug finasteride, against human

16. RRJoDDD (2016) 28-41 © STM Journals 2016. All Rights Reserved Page 28
Research & Reviews: A Journal of Drug Design & Discovery
ISSN: 2349-9036(online)
Volume 3, Issue 3
www.stmjournals.com
Medicinal Chemistry of Nanoparticles for Cancer
Theranostics
Sandip Zine*, Sarita Kunchikorve, Pooja Dubey
Pharmaceutical Chemistry, Vivekanand Education Society's College of Pharmacy, Chembur,
Mumbai, Maharashtra, India
Abstract
Cancer is a disease in which cells growth is uncontrollable and conventional treatment have a
few side effects, for example, nonspecific delivery, unable to enter the center of tumor and
absence of solubility. Nanoparticles could directly target disease cells specifically and
increased medication localization in tumor cells giving exact cellular uptake. The theranostic
nanomedicine can accomplish systemic flow, avoid host resistances and deliver the
medication and diagnostic agents at the target site to analyze and treat the tumor at cellular
and molecular level; in short it is a combination of therapeutic and diagnostic agent. Gold
nanoparticles, quantum dots are used as nanotheranostics. These agents act by passive and
active targeting on cancerous cells. Synthesis of nanotheranostic is also discussed.
Keywords: Cancer, Nanotheranostics, Quantum dots, Gold nanoparticle
INTRODUCTION
Cancer is a disease in which abnormal cells
divide without control and have capability to
invade other tissues. Cancer is caused by
changes to genes which control the way our
cell function, specifically how they grow and
divide. Cancer cells are formed due to changes
in DNA. Cells experience uncontrolled growth
when there are mutations to DNA and
therefore, alterations to the genes involved in
cell division. There are four types of genes
involved in cell division process: oncogenes
instructs cells when to divide, tumor
suppressor genes instructs cells when not to
divide, suicide genes control apoptosis and
make cells to kill itself if something goes
wrong and DNA repair genes tell a cell to
repair damaged DNA. Carcinogenes are
substances that are directly responsible for
damaging DNA, promoting or aiding cancer.
Tobacco, asbestos, arsenic, radiations such as
x-rays, gamma, sun and compounds involved
in car exhaust fumes these are the examples of
carcinogenes. When our bodies are exposed to
carcinogenes, free radicals are formed which
try to steal electrons from other molecules
present in the body. These free radicals
damages cells and therefore, affect their ability
to function normally.

17. Research & Reviews: A Journal of
Drug Design & Discovery
(RRJoDDD)
ISSN 2349-9036 (Online)
September–December 2016
conducted
Ch Instrumentation/ /
/
Energy Science/ /
22
STMJournals invitesthepapers
from the National Conferences,
International Conferences, Seminars
conducted by Colleges, Universities,
Research Organizations etc. for
Conference Proceedings and Special
Issue.
xSpecial Issues come in Online and
Printversions.
xSTM Journals offers schemes to
publish such issues on payment and
gratis(online)basisas well.
To g e t m o r e i n f o r m a t i o n :
stmconferences.com
Over 500 Indian and International
Subscribers.
30,000 Top Researchers, Scientists,
Authors and Editors All Over the
WorldAssociated.
Editorial/ Reviewer Board Members :
.
1000
+
1,00,000 Visitors to STM Website+
From 140 CountriesQuarterly.
+
10,000 Downloads from STM
+
Website.
GLOBAL READERSHIP STATISTICS
STM Journals
Empowering knowledge
Free Online Registration
ISO: 9001Certified
www.stmjournals.com
STM JOURNALS
Scientific Technical Medical