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Objectives: Computational study will help us in reducing the experimental work. The process of drug discovery involves the designing of molecules with appropriate pharmacophores with the help of various soft wares. The purpose of this paper is to study the probable binding modes of fatty acids on fatty acids after enzymatic hydrolysis of the FAAH (fatty acid amide hydrolase) in different extracts of flowers, leaves, stem bark, root bark and nuts of Semecarpus anacardium L. f. by using molecular modeling study and computer assisted drug designing. Nuts yielded 20 fatty acids including saturated, ω-3 unsaturated, ω-6 unsaturated, ω-7 unsaturated and ω−9 unsaturated fatty acids. Based on IR, H NMR, C NMR, MS (mass) spectrometry, GC analysis, the structural elucidation of these isolated fatty acids was established. Methods: A dataset comprising of 20 fatty acids were drawn in ChemDraw and converted into 3D-molecules with all possible tautomers and chiral centers. The minimization of molecules was carried out using PRCG (Polak-Ribiere Conjugate Gradient) method with maximum of 5000 iterations. The minimized compounds were used for protein preparation. The crystal structure of human FAAH (PDB ID: 3K84) is prepared and selected for the docking studies of 20 fatty acids using Schrödinger docking program module.. Conclusions: In this study, we carried out the molecular docking studies in order to understand the probable binding mode of 20 fatty acids in FAAH from which we identified key active site residues for FAAH, thereby it can be used to design the novel compounds for FAAH targets.

journal of pharmacy and pharmacology

Comparative and Computer Assisted Drug Designing of Fatty Acids Isolated from Flowers, Leaves, Stem Bark, Root Bark and Nuts of Semecarpus anacardium L. f. (Anacardiaceae)