Insilico Approaches in Anesthetic Drug Development: Computer Aided Drug Designing

Abstract

Objective: Computer Aided Drug Designing is fast becoming an important tool in Drug discovery, and in the field of anesthetic drug development we are the first to use in silico approaches to look for novel anesthetic compounds.

Design: The approach of molecular modeling, Virtual screening, Drug-likeness, molecular docking and molecular dynamics simulations (MDS) was employed for this study.

Result: Our approach of virtual screening Drug-likeness, adsorption, distribution, metabolism, excretion and toxicity analysis of around 50 000 compounds from Inter Bio Screen (IBS) Database have given us top 5 Lead compounds against ASN289 of γ-aminobutyric acid (GABA_A) receptor, a common target of known anesthetic compounds. Out of the top 5 Lead compounds one (Lead 5) was selected for further MDS analysis based on its Binding free energy and number of physical interactions with GABA_A.

Conclusion: The MDS analysis of Lead 5 reveals the complex to be stable and thus suitable for further in vitro and in vivo analysis.

Key words

anesthesia - GABA_A - virtual screening - molecular docking - molecular dynamics simulation

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