Title: Virtual docking study on potential drug candidates for multiple myeloma and melanoma cancers: a pharmacokinetic evaluation

Authors: Abouzar Bahari; Farahnaz Molavi; Seyedeh Azam Chamani

Addresses: Department of Biology, Faculty of Sciences, Mashhad Branch, Islamic Azad University, Mashhad, Iran ' Department of Biology, Faculty of Sciences, Mashhad Branch, Islamic Azad University, Mashhad, Iran ' Department of Biology, Faculty of Sciences, Mashhad Branch, Islamic Azad University, Mashhad, Iran

Abstract: Docking is a computer algorithm, showing the connection of the compound to the binding or active site of the protein. We made a virtual docking between the target protein β2 microglobulin (B2M) and 2,532 ligands and screened them based on the scoring function, to discover some drug candidates for multiple myeloma and melanoma cancers. We also analysed the pharmacokinetics and drug-likeness of those candidates. Cisplatin that its effectiveness on α2 microglobulin was already confirmed, has the highest MolDock score and therefore, it can form a complex with B2M, as well, with a good affinity. Fomepizole, previously applied as an alcohol dehydrogenase inhibitor, and Docosanol, already used as an anti-herpes virus drug, obtained a proper MolDock score, too. After analysing the drugs' pharmacokinetics, it could be concluded that the mentioned drugs can be effective on B2M, and further research is required to approve them as anti-myeloma/melanoma cancers.

Keywords: virtual screening; drug discovery; binding affinity; scoring functions; pharmacokinetics; Cisplatin; Fomepizole; Docosanol.

DOI: 10.1504/IJBRA.2026.151286

International Journal of Bioinformatics Research and Applications, 2026 Vol.22 No.1, pp.95 - 105

Received: 03 Jun 2024
Accepted: 14 Sep 2024
Published online: 22 Jan 2026 *

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