Computer aided drug design uses computational methods to help design new drug molecules. It involves identifying targets related to a disease process and then designing molecules that will optimally bind to and modulate the target. There are two main approaches - ligand based drug design which relies on knowledge of molecules that already bind the target, and structure based drug design which uses the three dimensional structure of the target. Computational tools are used throughout the drug design process for tasks like molecular modeling, binding site prediction, virtual screening, and evaluating properties like absorption and toxicity. These tools help speed up the drug design process and make it more efficient.
In spite of extensive effort by industry and academia to develop new drugs, there are still several diseases that are in need of therapeutic agents and have yet to be developed.
10 years the identification rate of disease-associated targets has been higher than the therapeutics identification rate.
Nevertheless, it is apparent that computational tools provide high hopes that many of the diseases under investigation can be brought under control.
Computer-aided drug design (CADD) is a widely used technology using computational tools and resources for the storage, management, analysis and modeling of compounds. It relies on digital repositories for study of designing compounds with physicochemical characteristics, predicting whether a given molecule will be combined with the target, and if so how strongly. Computer based methods can help us to search new hits in drug discovery, screen many irrelevant compounds at the same time and study the structure-activity relationship of drug molecules.
Various Computational Tools used in Drug DesignFirujAhmed2
Drug discovery is the process of identifying and developing new medications or drugs to treat diseases and improve human health. It involves a multidisciplinary approach that combines scientific research, experimentation, and testing to discover and create effective and safe pharmaceutical compounds.
Drug design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient.
In spite of extensive effort by industry and academia to develop new drugs, there are still several diseases that are in need of therapeutic agents and have yet to be developed.
10 years the identification rate of disease-associated targets has been higher than the therapeutics identification rate.
Nevertheless, it is apparent that computational tools provide high hopes that many of the diseases under investigation can be brought under control.
Computer-aided drug design (CADD) is a widely used technology using computational tools and resources for the storage, management, analysis and modeling of compounds. It relies on digital repositories for study of designing compounds with physicochemical characteristics, predicting whether a given molecule will be combined with the target, and if so how strongly. Computer based methods can help us to search new hits in drug discovery, screen many irrelevant compounds at the same time and study the structure-activity relationship of drug molecules.
Various Computational Tools used in Drug DesignFirujAhmed2
Drug discovery is the process of identifying and developing new medications or drugs to treat diseases and improve human health. It involves a multidisciplinary approach that combines scientific research, experimentation, and testing to discover and create effective and safe pharmaceutical compounds.
Drug design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient.
Computer-Aided Drug Designing (CADD) is a specialized discipline that uses computational methods to simulate drug-receptor interactions
CADD methods are heavily dependent on bioinformatics tools, applications, and databases
Computer Added Drug Design is one of the latest technology of medicine world. This short slide will help you to know a little about CADD.If you want to know a vast plz go throw the reference book.
CADD is a mixture of bioinformatics and computer science where the information from bioinformatics is combined into a software which makes it easier to process.
Computer-aided design (CAD) is the use of computers (or workstations) to aid in the creation, modification, analysis, or optimization of a design: 3 This software is used to increase the productivity of the designer, improve the quality of design, improve communications through documentation, and to create a database for manufacturing: 4 Designs made through CAD software are helpful in protecting products and inventions when used in patent applications. CAD output is often in the form of electronic files for print, machining, or other manufacturing operations. The terms computer-aided drafting (CAD) and computer-aided design and drafting (CADD) are also used
Review on Computational Bioinformatics and Molecular Modelling Novel Tool for...ijtsrd
Advancement in science and technology has brought a remarkable change in the field of drug discovery. Earlier it was very difficult to predict the target for receptor but nowadays, it is easy and robust task to dock the target protein with ligand and binding affinity is calculated. Docking helps in the virtual screening of drug along with its hit identification. There are two approaches through which docking can be carried out, shape complementary and stimulation approach. There are many procedures involved in carrying out docking and all require different software's and algorithms. Molecular docking serves as a good platform to screen a large number of ligands and is useful in Drug-DNA studies. This review mainly focuses on the general idea of molecular docking and discusses its major applications, different types of interaction involved and types of docking. Rishabh Jain "Review on Computational Bioinformatics and Molecular Modelling: Novel Tool for Drug Discovery" Published in International Journal of Trend in Scientific Research and Development (ijtsrd), ISSN: 2456-6470, Volume-3 | Issue-1 , December 2018, URL: http://www.ijtsrd.com/papers/ijtsrd18914.pdf
http://www.ijtsrd.com/pharmacy/pharmacoinformatics/18914/review-on-computational-bioinformatics-and-molecular-modelling-novel-tool-for-drug-discovery/rishabh-jain
Computer-Aided Drug Designing (CADD) is a specialized discipline that uses computational methods to simulate drug-receptor interactions
CADD methods are heavily dependent on bioinformatics tools, applications, and databases
Computer Added Drug Design is one of the latest technology of medicine world. This short slide will help you to know a little about CADD.If you want to know a vast plz go throw the reference book.
CADD is a mixture of bioinformatics and computer science where the information from bioinformatics is combined into a software which makes it easier to process.
Computer-aided design (CAD) is the use of computers (or workstations) to aid in the creation, modification, analysis, or optimization of a design: 3 This software is used to increase the productivity of the designer, improve the quality of design, improve communications through documentation, and to create a database for manufacturing: 4 Designs made through CAD software are helpful in protecting products and inventions when used in patent applications. CAD output is often in the form of electronic files for print, machining, or other manufacturing operations. The terms computer-aided drafting (CAD) and computer-aided design and drafting (CADD) are also used
Review on Computational Bioinformatics and Molecular Modelling Novel Tool for...ijtsrd
Advancement in science and technology has brought a remarkable change in the field of drug discovery. Earlier it was very difficult to predict the target for receptor but nowadays, it is easy and robust task to dock the target protein with ligand and binding affinity is calculated. Docking helps in the virtual screening of drug along with its hit identification. There are two approaches through which docking can be carried out, shape complementary and stimulation approach. There are many procedures involved in carrying out docking and all require different software's and algorithms. Molecular docking serves as a good platform to screen a large number of ligands and is useful in Drug-DNA studies. This review mainly focuses on the general idea of molecular docking and discusses its major applications, different types of interaction involved and types of docking. Rishabh Jain "Review on Computational Bioinformatics and Molecular Modelling: Novel Tool for Drug Discovery" Published in International Journal of Trend in Scientific Research and Development (ijtsrd), ISSN: 2456-6470, Volume-3 | Issue-1 , December 2018, URL: http://www.ijtsrd.com/papers/ijtsrd18914.pdf
http://www.ijtsrd.com/pharmacy/pharmacoinformatics/18914/review-on-computational-bioinformatics-and-molecular-modelling-novel-tool-for-drug-discovery/rishabh-jain
ARTIFICIAL INTELLIGENCE IN HEALTHCARE.pdfAnujkumaranit
Artificial intelligence (AI) refers to the simulation of human intelligence processes by machines, especially computer systems. It encompasses tasks such as learning, reasoning, problem-solving, perception, and language understanding. AI technologies are revolutionizing various fields, from healthcare to finance, by enabling machines to perform tasks that typically require human intelligence.
The prostate is an exocrine gland of the male mammalian reproductive system
It is a walnut-sized gland that forms part of the male reproductive system and is located in front of the rectum and just below the urinary bladder
Function is to store and secrete a clear, slightly alkaline fluid that constitutes 10-30% of the volume of the seminal fluid that along with the spermatozoa, constitutes semen
A healthy human prostate measures (4cm-vertical, by 3cm-horizontal, 2cm ant-post ).
It surrounds the urethra just below the urinary bladder. It has anterior, median, posterior and two lateral lobes
It’s work is regulated by androgens which are responsible for male sex characteristics
Generalised disease of the prostate due to hormonal derangement which leads to non malignant enlargement of the gland (increase in the number of epithelial cells and stromal tissue)to cause compression of the urethra leading to symptoms (LUTS
Ethanol (CH3CH2OH), or beverage alcohol, is a two-carbon alcohol
that is rapidly distributed in the body and brain. Ethanol alters many
neurochemical systems and has rewarding and addictive properties. It
is the oldest recreational drug and likely contributes to more morbidity,
mortality, and public health costs than all illicit drugs combined. The
5th edition of the Diagnostic and Statistical Manual of Mental Disorders
(DSM-5) integrates alcohol abuse and alcohol dependence into a single
disorder called alcohol use disorder (AUD), with mild, moderate,
and severe subclassifications (American Psychiatric Association, 2013).
In the DSM-5, all types of substance abuse and dependence have been
combined into a single substance use disorder (SUD) on a continuum
from mild to severe. A diagnosis of AUD requires that at least two of
the 11 DSM-5 behaviors be present within a 12-month period (mild
AUD: 2–3 criteria; moderate AUD: 4–5 criteria; severe AUD: 6–11 criteria).
The four main behavioral effects of AUD are impaired control over
drinking, negative social consequences, risky use, and altered physiological
effects (tolerance, withdrawal). This chapter presents an overview
of the prevalence and harmful consequences of AUD in the U.S.,
the systemic nature of the disease, neurocircuitry and stages of AUD,
comorbidities, fetal alcohol spectrum disorders, genetic risk factors, and
pharmacotherapies for AUD.
NVBDCP.pptx Nation vector borne disease control programSapna Thakur
NVBDCP was launched in 2003-2004 . Vector-Borne Disease: Disease that results from an infection transmitted to humans and other animals by blood-feeding arthropods, such as mosquitoes, ticks, and fleas. Examples of vector-borne diseases include Dengue fever, West Nile Virus, Lyme disease, and malaria.
- Video recording of this lecture in English language: https://youtu.be/lK81BzxMqdo
- Video recording of this lecture in Arabic language: https://youtu.be/Ve4P0COk9OI
- Link to download the book free: https://nephrotube.blogspot.com/p/nephrotube-nephrology-books.html
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Knee anatomy and clinical tests 2024.pdfvimalpl1234
This includes all relevant anatomy and clinical tests compiled from standard textbooks, Campbell,netter etc..It is comprehensive and best suited for orthopaedicians and orthopaedic residents.
Title: Sense of Smell
Presenter: Dr. Faiza, Assistant Professor of Physiology
Qualifications:
MBBS (Best Graduate, AIMC Lahore)
FCPS Physiology
ICMT, CHPE, DHPE (STMU)
MPH (GC University, Faisalabad)
MBA (Virtual University of Pakistan)
Learning Objectives:
Describe the primary categories of smells and the concept of odor blindness.
Explain the structure and location of the olfactory membrane and mucosa, including the types and roles of cells involved in olfaction.
Describe the pathway and mechanisms of olfactory signal transmission from the olfactory receptors to the brain.
Illustrate the biochemical cascade triggered by odorant binding to olfactory receptors, including the role of G-proteins and second messengers in generating an action potential.
Identify different types of olfactory disorders such as anosmia, hyposmia, hyperosmia, and dysosmia, including their potential causes.
Key Topics:
Olfactory Genes:
3% of the human genome accounts for olfactory genes.
400 genes for odorant receptors.
Olfactory Membrane:
Located in the superior part of the nasal cavity.
Medially: Folds downward along the superior septum.
Laterally: Folds over the superior turbinate and upper surface of the middle turbinate.
Total surface area: 5-10 square centimeters.
Olfactory Mucosa:
Olfactory Cells: Bipolar nerve cells derived from the CNS (100 million), with 4-25 olfactory cilia per cell.
Sustentacular Cells: Produce mucus and maintain ionic and molecular environment.
Basal Cells: Replace worn-out olfactory cells with an average lifespan of 1-2 months.
Bowman’s Gland: Secretes mucus.
Stimulation of Olfactory Cells:
Odorant dissolves in mucus and attaches to receptors on olfactory cilia.
Involves a cascade effect through G-proteins and second messengers, leading to depolarization and action potential generation in the olfactory nerve.
Quality of a Good Odorant:
Small (3-20 Carbon atoms), volatile, water-soluble, and lipid-soluble.
Facilitated by odorant-binding proteins in mucus.
Membrane Potential and Action Potential:
Resting membrane potential: -55mV.
Action potential frequency in the olfactory nerve increases with odorant strength.
Adaptation Towards the Sense of Smell:
Rapid adaptation within the first second, with further slow adaptation.
Psychological adaptation greater than receptor adaptation, involving feedback inhibition from the central nervous system.
Primary Sensations of Smell:
Camphoraceous, Musky, Floral, Pepperminty, Ethereal, Pungent, Putrid.
Odor Detection Threshold:
Examples: Hydrogen sulfide (0.0005 ppm), Methyl-mercaptan (0.002 ppm).
Some toxic substances are odorless at lethal concentrations.
Characteristics of Smell:
Odor blindness for single substances due to lack of appropriate receptor protein.
Behavioral and emotional influences of smell.
Transmission of Olfactory Signals:
From olfactory cells to glomeruli in the olfactory bulb, involving lateral inhibition.
Primitive, less old, and new olfactory systems with different path
Ozempic: Preoperative Management of Patients on GLP-1 Receptor Agonists Saeid Safari
Preoperative Management of Patients on GLP-1 Receptor Agonists like Ozempic and Semiglutide
ASA GUIDELINE
NYSORA Guideline
2 Case Reports of Gastric Ultrasound
Recomendações da OMS sobre cuidados maternos e neonatais para uma experiência pós-natal positiva.
Em consonância com os ODS – Objetivos do Desenvolvimento Sustentável e a Estratégia Global para a Saúde das Mulheres, Crianças e Adolescentes, e aplicando uma abordagem baseada nos direitos humanos, os esforços de cuidados pós-natais devem expandir-se para além da cobertura e da simples sobrevivência, de modo a incluir cuidados de qualidade.
Estas diretrizes visam melhorar a qualidade dos cuidados pós-natais essenciais e de rotina prestados às mulheres e aos recém-nascidos, com o objetivo final de melhorar a saúde e o bem-estar materno e neonatal.
Uma “experiência pós-natal positiva” é um resultado importante para todas as mulheres que dão à luz e para os seus recém-nascidos, estabelecendo as bases para a melhoria da saúde e do bem-estar a curto e longo prazo. Uma experiência pós-natal positiva é definida como aquela em que as mulheres, pessoas que gestam, os recém-nascidos, os casais, os pais, os cuidadores e as famílias recebem informação consistente, garantia e apoio de profissionais de saúde motivados; e onde um sistema de saúde flexível e com recursos reconheça as necessidades das mulheres e dos bebês e respeite o seu contexto cultural.
Estas diretrizes consolidadas apresentam algumas recomendações novas e já bem fundamentadas sobre cuidados pós-natais de rotina para mulheres e neonatos que recebem cuidados no pós-parto em unidades de saúde ou na comunidade, independentemente dos recursos disponíveis.
É fornecido um conjunto abrangente de recomendações para cuidados durante o período puerperal, com ênfase nos cuidados essenciais que todas as mulheres e recém-nascidos devem receber, e com a devida atenção à qualidade dos cuidados; isto é, a entrega e a experiência do cuidado recebido. Estas diretrizes atualizam e ampliam as recomendações da OMS de 2014 sobre cuidados pós-natais da mãe e do recém-nascido e complementam as atuais diretrizes da OMS sobre a gestão de complicações pós-natais.
O estabelecimento da amamentação e o manejo das principais intercorrências é contemplada.
Recomendamos muito.
Vamos discutir essas recomendações no nosso curso de pós-graduação em Aleitamento no Instituto Ciclos.
Esta publicação só está disponível em inglês até o momento.
Prof. Marcus Renato de Carvalho
www.agostodourado.com
New Drug Discovery and Development .....NEHA GUPTA
The "New Drug Discovery and Development" process involves the identification, design, testing, and manufacturing of novel pharmaceutical compounds with the aim of introducing new and improved treatments for various medical conditions. This comprehensive endeavor encompasses various stages, including target identification, preclinical studies, clinical trials, regulatory approval, and post-market surveillance. It involves multidisciplinary collaboration among scientists, researchers, clinicians, regulatory experts, and pharmaceutical companies to bring innovative therapies to market and address unmet medical needs.
Prix Galien International 2024 Forum ProgramLevi Shapiro
June 20, 2024, Prix Galien International and Jerusalem Ethics Forum in ROME. Detailed agenda including panels:
- ADVANCES IN CARDIOLOGY: A NEW PARADIGM IS COMING
- WOMEN’S HEALTH: FERTILITY PRESERVATION
- WHAT’S NEW IN THE TREATMENT OF INFECTIOUS,
ONCOLOGICAL AND INFLAMMATORY SKIN DISEASES?
- ARTIFICIAL INTELLIGENCE AND ETHICS
- GENE THERAPY
- BEYOND BORDERS: GLOBAL INITIATIVES FOR DEMOCRATIZING LIFE SCIENCE TECHNOLOGIES AND PROMOTING ACCESS TO HEALTHCARE
- ETHICAL CHALLENGES IN LIFE SCIENCES
- Prix Galien International Awards Ceremony
Pulmonary Thromboembolism - etilogy, types, medical- Surgical and nursing man...VarunMahajani
Disruption of blood supply to lung alveoli due to blockage of one or more pulmonary blood vessels is called as Pulmonary thromboembolism. In this presentation we will discuss its causes, types and its management in depth.
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Explore natural remedies for syphilis treatment in Singapore. Discover alternative therapies, herbal remedies, and lifestyle changes that may complement conventional treatments. Learn about holistic approaches to managing syphilis symptoms and supporting overall health.
3. Drug Design SLIDE 3
is the inventive process of finding new
medications based on the knowledge of a
biological target.
It involves the design of molecules that are
complementary in shape and charge to the
biomolecular target with which they interact and
therefore will bind to it.
4. Life Cylce of Drug Design
SLIDE 4
Synthetic or
Natural
Compounds
Preclinical Trails Clinical Trails
1st step 2nd step Drug
3rd step
Traditional Life Cycle
5. Modern Drug Design SLIDE 5
Target
I
d
e
n
st
i
ef
i
c
lea
t
ci
o
tn
ioo
nf
Target
Verification of
target
Target Selection
Lead
Identificatio
Screen Dnevelopment
High throughput
screening
Secondary assay
Lead
Optimization
Lead explosion
Potency in disease
Pharmacokinetics
Final
1st step 2nd step Drug
3rd step
6. Drug Designing… SLIDE 6
Selected/designed molecule
should be:
Organic small molecule.
Complementary in shape to the
target.
Oppositely charge to the
biomolecular target .
7. Drug Designing… SLIDE 7
This molecule will:
interact with target
bind to the target
activates or inhibits the function
of a biomolecule such as a protein
8. Drug Designing… SLIDE 8
Drug design frequently but not
necessarily relies on computer
modeling techniques.
This type of modeling is sometimes
referred to as computer-aided drug
design.
9. Mechanism based drug
design SLIDE 9
When the disease process is understood
at the molecular level and the target
molecule(s) are defined, drugs can be
designed specifically to interact with
the target molecule in such a way as to
disrupt the disease.
10. Computer-aided drug
design(CADD) SLIDE 10
CADD represents computational
methods and resources that are used to
facilitate the design and discovery of
new therapeutic solutions.
11. Introduction to CADD
SLIDE 11
Drug design with the help of computers may be used at any of the following
stages of drug discovery:
hit identification using virtual screening (structure- or ligand-based design)
hit-to-lead optimization of affinity and selectivity (structure-based
design, QSAR, etc.)
lead optimization: optimization of other pharmaceutical properties while
maintaining affinity.
12. Objective of CADD
SLIDE 12
To change from:
Random screening against disease assays
Natural products, synthetic chemicals
To:
Rational drug design and testing
Speed-up screening process
Efficient screening (focused, target directed)
De novo design (target directed)
Integration of testing into design process
Fail drugs fast (remove hopeless ones as early as
possible)
13. Types of drug design
1) Ligand based drug design
SLIDE 13
2)Structure based drug design
14. Ligand-based drug design SLIDE 14
relies on knowledge of other
molecules that bind to the biological
target of interest.
used to derive a pharmacophore
model that defines the minimum
necessary structural characteristics a
molecule must possess in order to
bind to the target.
15. Ligand-based drug design
SLIDE 15
a model of the biological target may be built based on the knowledge of what
binds to it, and this model in turn may be used to design new molecular
entities that interact with the target.
Alternatively, a quantitative structure-activity relationship (QSAR), in which
a correlation between calculated properties of molecules and their
experimentally determined biological activity, may be derived. These QSAR
relationships in turn may be used to predict the activity of new analogs.
16. Structure-based drug design: SLIDE 16
relies on knowledge of the three
dimensional structure of the
biological target obtained through :
1. x-ray crystallography
2. NuclearMagnetic Resonance
(NMR) spectroscopy.
NMR
spectroscopy
X-ray
crystallography
17. Structure-based drug design
SLIDE 17
If an experimental structure of a target is not available,
it may be possible to create a homology model of the
target based on the experimental structure of a related
protein.
Homology modeling, also known as comparative
modeling of protein, refers to constructing an atomic-
resolution model of the "target" and an experimental
three-dimensional structure of a related homologous
protein (the "template").
18. Structure-based drug design
SLIDE 18
Using the structure of the biological target, candidate
drugs that are predicted to bind with high affinity and
selectivity to the target may be designed using:
interactive graphics
Intelligence of a medicinal chemist.
various automated computational procedures may be
used to suggest new drug candidates.
19. Methods SLIDE 19
1) Virtual screening:
The first method is identification of new ligands for a given receptor by searching large
databases of 3D structures of small molecules to find those fitting the binding pocket of
the receptor using fast approximate docking programs.
2) de novo design of newligands:
In this method, ligand molecules are built up within the constraints of the binding pocket
by assembling small pieces in a stepwise manner. These pieces can be either individual
atoms or molecular fragments. The key advantage of such a method is that novel structures
can be suggested.
3) optimization of known ligands by evaluating proposed analogs within the binding cavity.
20. Binding site identification
SLIDE 20
It is the first step in structure based design.
relies on identification of concave surfaces
on the protein that can accommodate drug
sized molecules that also possess appropriate
"hot spots" (hydrophobic surfaces, hydrogen
bonding sites, etc.) that drive ligand binding.
21. Docking & Scoring
SLIDE 21
Docking attempts to find the “best”
matching between two molecules
It includes finding the Right Key for
the Lock
To place a ligand (small molecule) into
the binding site of a receptor in the
manners appropriate for optimal
interactions with a receptor.
To evaluate the ligand-receptor
interactions in a way that may
discriminate the experimentally
observed mode from others and
estimate the binding affinity.
22. Components of Docking
SLIDE 22
I- pre- and/or during docking:
Representation of receptor binding site and ligand
II- during docking:
Sampling of configuration space of the ligand-
receptor complex
III- during docking and scoring:
Evaluation of ligand-receptor interactions
23. Advantages of CADD
SLIDE 23
Time
Cost
Accuracy
information about the disease
screening is reduced
Database screening
less manpower is required
24. Success stories of CADD
SLIDE 24
K+ ion channel blocker
structural based discovery
Ca2+ antagonist / T-channel blocker
chemical descriptor based discovery