A structural approach to investigate halogen substituted MAO-B inhibitors using QSAR modeling, molecular dynamics, and conceptual DFT analysis

A structural approach to investigate halogen substituted MAO-B inhibitors using QSAR modeling, molecular dynamics, and conceptual DFT analysis

Halogenated inhibitors showed robust, reversible, and selective monoamine oxidase-B (MAO-B) inhibitory efficacy in candidates that were derived from them. Our team has previously synthesized and assessed a panel of halogenated chalcones and coumarin for the study on MAO-B inhibition. The aim of this...

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Bibliographic Details
Main Authors: Naseer Maliyakkal, Iqrar Ahmad, Sunil Kumar, Sachithra Thazhathuveedu Sudevan, Asmy Appadath Beeran, Harun Patel, Hoon Kim, Bijo Mathew
Format: Article
Language:English
Published: Elsevier 2023-07-01
Series:Journal of Saudi Chemical Society
Subjects:
Monoamine oxidase-B
Halogen
QSAR
Molecular dynamic
Pharmacophore modelling
Density functional theory
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610323000790

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http://www.sciencedirect.com/science/article/pii/S1319610323000790

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