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Molecular modeling approach for designing of amino‐derived anti‐Alzheimer agents: A computational study
Author(s) -
Raza Muhammad Asam,
Fatima Kiran
Publication year - 2020
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.4076
Subject(s) - chemistry , virtual screening , docking (animal) , computational chemistry , drug design , density functional theory , molecular model , drug discovery , combinatorial chemistry , molecule , homo/lumo , basis set , interaction energy , molecular dynamics , computational biology , stereochemistry , organic chemistry , biochemistry , biology , medicine , nursing
Abstract Theoretical chemistry involves number of steps for drug designing, which are cost and time effective. In order to remove these barriers in drug designing, computational studies are helpful. Computer‐assisted molecular modeling is valuable in drug designing. Nowadays, molecular docking is routinely used for prediction of protein−ligand interactions and to help in selecting potent molecules as a part of virtual screening of large databases. In this piece of work, we have proposed eight amino‐based estearses (AChE and BChE) inhibitors (dithiocarbamates). The hypothetical structures were optimized via density functional theory (DFT) studies using B3LYP basis set and calculated their different physical properties, which stated that these compounds may be prepared in the wet lab. The energy gap between HOMO and LUMO was ranged from 0.1517 to 0.1789. The proposed molecules were also docked with MOE, and it was depicted from docking results that they are moderate inhibitors against targeted enzymes. ADMET studies were also done for these compounds in order to check their pharmacological parameters. All these results suggested that dithiocarbamates may be good inhibitors in future.