3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors

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Mathew, Githa Elizabeth and Herrera-Acevedo, Chonny Alexander and Scotti, Marcus T. and Kumar, Sunil and Berisha, Avni R. and Kaya, SavaÈ and Al-Farraj, Saleh A. and Ansari, Mohammad Javed and Dhyani, Archana and Sudevan, Sachithra Thazhathuveedu and Kumar, Mohan and Mathew, Bijo (2025) 3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors. Current Computer-Aided Drug Design, 21 (2). 179 - 193. ISSN 15734099; 18756697

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Abstract

This study developed a 3D-QSAR and pharmacophore model for fifteen halogenated conjugated dienone derivatives (MK1-MK15) as MAO-B inhibitors. Three key molecular descriptors were identified, correlating with IC50 values. The pharmacophore model was validated using the decoy Schrödinger dataset (ROC = 0.87). The MK series showed high blood-brain barrier permeability and significant electrostatic interactions with MAO-B. Findings provide insights for designing potent and selective MAO-B inhibitors.

Item Type: Article
Additional Information: Cited by: 0
Uncontrolled Keywords: Alkali halides; Chlorine compounds; Scaffolds (biology); 3D-QSAR; Blood-brain barrier; Chalcones; Conjugated dienones; DFT; DFT study; IC50 value; Modelling studies; Monoamine oxidase; Pharmacophore models; Bromine compounds; chalcone; chemical compound; halogenated conjugated dienone; monoamine oxidase B inhibitor; unclassified drug; amine oxidase (flavin containing); monoamine oxidase inhibitor; Article; blood brain barrier; crystal structure; density functional theory; diagnostic test accuracy study; hydrogen bond; hypothesis; molecular docking; nonhuman; pharmacophore; receiver operating characteristic; static electricity; three dimensional quantitative structure activity relationship; chemistry; drug design; halogenation; human; metabolism; molecular model; quantitative structure activity relation; Density Functional Theory; Drug Design; Halogenation; Humans; Models, Molecular; Monoamine Oxidase; Monoamine Oxidase Inhibitors; Pharmacophore; Quantitative Structure-Activity Relationship
Subjects: Pharmacology, Toxicology and Pharmaceutics > Drug Discovery
Divisions: Medicine > Vinayaka Mission's Kirupananda Variyar Medical College and Hospital, Salem > Medicine
Depositing User: Unnamed user with email techsupport@mosys.org
Date Deposited: 26 Nov 2025 07:18
Last Modified: 26 Nov 2025 07:18
URI: https://vmuir.mosys.org/id/eprint/350

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