Molecular modeling approach for designing of amino‐derived anti‐Alzheimer agents: A computational study. (5th May 2020)

• Record Type: Journal Article
• Authors: Raza, Muhammad Asam; Fatima, Kiran
• Is Part Of: Journal of physical organic chemistry. Volume 33:Number 10(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-05-05
• Subjects: ADMET -- computational studies -- dithiocarbamates -- enzyme inhibitors; Chemistry, Physical organic -- Periodicals; 547.1
• DOI: 10.1002/poc.4076
• Languages: English
• ISSNs: 0894-3230

Abstract

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. Abstract : Dithiocarbamates are amino derived compounds with great importance due to their applications. Eight amino based inhibitor of AChE and BChE were proposed and their structures were optimized along DFT calculations. The In‐silico studies in context of docking and ADMET were also performed on the proposed inhibitors. It was concluded from all studies that such type of compounds may be good therapeutic agents in the future.