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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.
About the author
O Professor Asaraf Ali Mohamed Kassim obteve o seu Bacharelato em Engenharia com distinção de Primeira Classe e Mestrado em Engenharia Electrotécnica pela NUS, e o seu doutoramento pela Carnegie Mellon University. Antes de se juntar à NUS, Ashraf esteve envolvido em investigação de visão mecânica na Texas Instruments.
