Advance researches in ayurveda

1. INSILICO MOLECULAR DOCKING IN
AYURVEDA
BY
DR. PREETHI.R
2ND YEAR PG SCHOLAR
GUIDE: DR. DODDAMANI S.A
ASSO PROFESSOR
H.O.D: DR. SUREKHA MADIKERI
GAMC, BENGALURU

2. Introduction
Rasashastra , branch of Ayurveda consists of many metallo-mineral
preparations which are highly efficacious in smaller doses and even in
shorter duration. We know the functions but we need more data on
pharmacokinetic and dynamics of the drug. The advent of newer research
technologies have been very much useful in understanding our fields, of
which insilico molecular docking can be widely used in research in Ayurveda
and its formulations.

3. DEFINITION
INSILICO
 The word Insilico] is derived from the
Latin word ‘Insilicon’. Is an expression
used to mean performed on computer or
via computer simulation
MOLECULAR DOCKING
 Docking attempts to find the “best”
matching between two molecules called
ligand and receptors
 Ligand –binding molecule
 Receptors-binding site
In total the process by which the molecular modelling
software fits a Ligand into the target binding Receptor
is ‘Insilico Molecular Docking’.

4. Principle And Steps Of Docking
 WORKING PRINCIPLE
Most drugs target a specific protein or enzyme in the body. Drugs work by binding with specific
proteins in the cells and inactivating their function. To bind with the three-dimensional structure of a
specific protein, the drug molecule has to precisely attach itself in what is often called a
lock-and-key model.
 Steps of docking
 Prepare protein structure and database of potential ligands
 Information is loaded to docking program
 Search algorithm (AutoDock,BioMedCAChe etc) is used to find the best match.
 Scoring function is done
 Success of docking function.

5. Identify disease
Isolate protein
Find drug
Preclinical testing
GENOMICS, PROTEOMICS & BIOPHARM.
HIGH THROUGHPUT SCREENING
MOLECULAR MODELING
VIRTUAL SCREENING
IN SILICO ADME MODELS
Potentially producing many more targets
and “personalized” targets
Screening of a drug with target
protein
Using a computer to
predict activity
Computer graphics & models help improve activity
computer models begin to replace animal testing

6. UTILITY OF DOCKING IN AYURVEDA
1. In the production of new drug
In traditional method the production of new drug entity and releasing it into market is a time consuming
tedious procedure. It includes following steps;
Target discovery(2-3years) screening(1year) lead optimization preclinical studies(1-2years)
clinical studies(4-5 years) licensing (1-2 years) releasing to market.so in total in would take around
14 to 15 years for drug to be released into market.
But with the help of Insilico Molecular Docking we can cut short the time duration required for the
production to release of drug and can find the better drug too.
2. Multi targeting action of the Drug
It can be revealed by molecular interaction studies. In the classics of Ayurveda there are many formulations
having indication for more than one condition.
Eg: the herbo-mineral formulation Arogyavardhini Vati - having ingredients like Parada, Gandhaka, Loha,
Abhraka, Tamra, Shilajatu Katuki, Chitraka etc. and the formulation is indicated for Jwaraadi 15 diseases.
interactions can be understand by the knowledge of molecular interactions. The single formulation
Arogyavardhini Vati might be having multiple ligands in it and particular ligand that binds to specific
receptor would give the related action.

7. 3. Lead Optimization
Clinical efficacy of particular Bhasma depends on the media with which it is purified and incinerated
may be due to its chemical composition and structure; this can be understood by Insilico Molecular
Docking technology. Ex abrakha bhasma.
4. Drug discovery and development
In the treasure of Rasashastra there are various drugs and formulations indicated in many dreadful
diseases like Cancer, but it is very expensive and time consuming to evaluate its effect clinically. In such
conditions the Insilico Molecular Docking is a boon. Eg: Vajra Bhasma[14] is indicated in Cancer etc
.
5.To understand the mode of action of the drug
Eg: Swarna Bhasma in Amavata, Vatavyadhi.
6 .To compare between the two drugs and selection of the best one in particular disease is possible
through the Insilico Molecular Docking study.
Eg IMMUNOMODULATORS- Rasayana
RECEPTORS: Th1,Th2,IFN-γ,CD4
Actions: Activation of cellular and humoral immune responses.
Ayurvedic Traditional database: Haritaki ,Amalaki,Guduchi,Pippali,Ashwagandha

8. DISCUSSION
 The process of standardization in all aspects of human endeavor is necessary but
difficult as Ayurveda deals with complex molecules most of the time.
 So by adopting recent technology - Insilico Molecular Docking one can better
understand our science and widening the boundaries of knowledge.
 To achieve the best results one should be very cautious in
 The selection of proper 3D structures of Ligand and Receptor from the database.
 Selection of suitable Docking software program.
 Observation and selection of the best docked drug with minimum energy and
angulation

9. CONCLUSION
 Bioinformatics has made drug discovery faster and economic , it
identifies the effect of drug at the level of individual genes ,DNA , RNA
and proteins and utilises existing disease model pathways and identifies
precise targets of the drug through the process called ‘Insilco Molecular
Docking
 Insilco molecular docking can be used to design and understand novel
combinations by first validating the concept on a computer and its
software's. It solves many problems related to drug standardization,
safety, and efficacy of the medicines and also helps to reduce the time
and resources required for an in- depth research in herbal formulations
and Rasaushadhis.

10. THANK YOU
.