Deploying the drug repurposing approach for the identification of selective monoamine oxidase-B inhibitors against neurological disabilities: an in Silico and in vitro approach.

Mohamed Mohany, Salim S Al-Rejaie, M Arockia Babu, Thakur Gurjeet Singh, Prawez Alam, Mohammad Fareed, Nisha Bansal

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Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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7 authors.

Mohamed MohanyDepartment of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia.

Salim S Al-RejaieDepartment of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia.

M Arockia BabuInstitute of Pharmaceutical Research, GLA University, Mathura, Uttar Pradesh, 281406, India.

Thakur Gurjeet SinghCentre of Research Impact and Outcome, Chitkara College of Pharmacy, Chitkara University, Rajpura, Punjab, 140401, India.

Prawez AlamDepartment of Pharmacognosy, College of Pharmacy, Prince Sattam Bin Abdulaziz University, P.O. Box 173, Al-Kharj, 11942, Saudi Arabia.

Mohammad FareedDepartment of Basic Medical Sciences, College of Medicine, Al Maarefa University, P.O. Box 71666, Riyadh, 13713, Saudi Arabia.

Nisha BansalDepartment of Biotechnology, Graphic Era Deemed to be University, Dehradun, Uttarakhand, 248002, India. bansalnisha314@gmail.com.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Monoamine oxidase-B (MAO-B) plays a regulatory role in controlling the activity of monoamine neurotransmitters, especially dopamine. Its overexpression leads to a decreased concentration of dopamine in the brain, converts MPTP to MPP + (a potential toxin for dopaminergic neurons), and increases hydrogen peroxide and ROS levels in gliosis, leading to neurodegeneration. Thus, MAO-B becomes a key target enzyme for neurological disabilities such as PD and AD. In this study, we used drug repurposing to explore the pool of USFDA-approved and Pharmacopeial drugs (3619 drugs) and performed HTVS (high-throughput virtual screening) using both ADME parameters with emphasis on their ability to cross the BBB and considering the prerequisites of a generated pharmacophore model for MAO-B. The fetched 656 ligands were subjected to SP and XP dockings, MMGBSA, and dynamics analysis to identify the top 10 leads with maximum plausibility to interact with MAO-B. The analysis presented Bazedoxifene and Epicatechin as lead compounds with a higher affinity towards MAO-B than MAO-A. The in-silico work was further validated using in vitro biological analysis that includes MAO inhibitory activity, reversibility studies, and intracellular ROS inhibition studies. Epicatechin and bazedoxifene displayed moderate MAO-B inhibitory activities with IC

Indexed as

Drug RepositioningMonoamine OxidaseMonoamine Oxidase InhibitorsComputer SimulationHumansLigandsMolecular Docking SimulationLigandsMonoamine OxidaseMonoamine Oxidase InhibitorsAlzheimer’s diseaseDrug repurposingMAO-B inhibitorsNeurological disabilityParkinson’s disease

Identifiers

PMID40879696

DOI10.1007/PL00005371

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.