Biological Application of Spiro Compounds

ISBN-13: 9783659588020 / Angielski / Miękka / 2018 / 52 str.

Asaraf Ali Mohamed Kassim; Venu Sanjeevi Lakshmipathi

Opis

The molecules were drawn using ACD Chemsketch 12 freeware followed by energy optimization using MMFF94 force field using TINKER. The pdb of proteins were downloaded from Protein databank (www.rcsb.org). The proteins were first subjected to energy minimization, protonation followed by detection of 'site identification'. The receptor and the drug candidates were optimized before actual docking followed by docking in MOE 2012.10 using the standard procedure mentioned in the manual of software. The molecules were docked in the active site using 'force field' as refinement technique with default settings in MOE 2012.10. All the newly synthesized molecules were docked in the active site of AChE (pdb- 1GQR, x-ray resolution = 2.20 Ao). For present analysis, enoyl acyl carrier protein reductase (InhA) of M. tuberculosis catalyzing the NADH-specific reduction of 2-trans-enoyl-ACP (pdb: 2H7M, Resolution= 1.62Å) was used. For the sake of convenience and comparison purpose, as a representative, we report the docking poses for the active compound of each series.

O autorze

Mohamed Kassim, Asaraf Ali
Professor Asaraf Ali Mohamed Kassim obtained his Bachelor of Engineering with First Class Honors and Master of Engineering degrees in Electrical Engineering from NUS, and his PhD from Carnegie Mellon University. Prior to joining NUS, Ashraf was involved in machine vision research at Texas Instruments.