In Silico Pharmacology for Drug Discovery_ A systematic review on commonly used software & its application (1).pptx

Insilico pharmacology for drug discovery by nouman Najmuddin Momin

1. IN SILICO PHARMACOLOGY FOR DRUG DISCOVERY: A SYSTEMATIC REVIEW ON COMMONLY USED SOFTWARE & ITS APPLICATIONS Practice School Report Submitted In the fulfillment of the Final year B.Pharm (sem VII) requirement as per the pharmacy council of India, education regulation, 2014 In EXPERIMENTAL PHARMACOLOGY DEPARTMENT By NOUMAN NAJMUDDIN MOMIN [Bph2019046/73] Course instructor MR. ANUP A. PATIL

2. CONTENT Introduction Objectives or need Benefits Steps in in-silico Drug design & discovery Commonly used software C onclusion

3. INTRODUCTION DEFINITION - The term ‘in silico’ is modern word usually used to mean experimentation performed by computer & is related to the more commonly known biological terms in vivo & in vitro. In silico pharmacology also known as computational therapeutic ,computational pharmacology or in cerebro pharmacology.

4. More specifically it is define as the use of information in the creation of computational model for simulations that can be used to make predictions, suggest hypothesis & ultimately provide discoveries or advances in medicines & therapeutics. This was a pipe dream a decade ago, but it is reality now .

5. OBJECTIVES - To identify mechanisms of action for further investigation. To predict ADME properties of drug lead at early stages of drug discovery. To develop predictive model for in vivo biological response. To fasten the drug discovery process. To minimize the drug discovery cost. To evaluate toxicity of compound at early stages.

6. BENEFITS The speed of execution The low cost The ability to reduce the use of animals The in silico method accelerate the discovery of potential new drugs Study ranges from finding of lead compound to pharmacokinetics & toxicology study. Help for trouble free to handle huge data Improve the accuracy of study results.

7. STEPS IN IN-SILICO DRUG DESIGN & DISCOVERY-

8. COMMONLY USED SOFTWARE

9. SOME EXAMPLES OF SOFTWARE & THEIR APPLICATION- GOLD ( GENETIC OPTIMIZATION FOR LIGAND DOCKING) It’s used for protein - ligand docking by using genetic algorithm It's used for bind ing mode prediction 2. SANJEEVINI It's used for drug designing It predicts binding affinity Predictio n of protein-ligand binding affinity

10. 3. GASTROPLUS Predict absorption, pharmacokinetics & pharmacodynamics in human & animals. Predict metabolism of drug 4. DDD PLUS Software for the in vitro dissolution experiment This software provides precise information of dissolution & disintegration rate .

11. CONCLUSION Software based approaches playing major role in the drug designing & drug discovery Significant advances & application of new softwares continue to be made in the field of pharmacokinetics & pharmacodynamics are benefitting the process of drug discovery.

12. Thank you