Marine-Derived Aminopyrimidone and Aminoimidazole Alkaloids as Promising Inhibitors of Mycobacterium tuberculosis: An Integrated In Silico Approach

Marine-Derived Aminopyrimidone and Aminoimidazole Alkaloids as Promising Inhibitors of Mycobacterium tuberculosis: An Integrated In Silico Approach | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL This is a preprint and has not been peer reviewed. Data may be preliminary. 12 January 2026 V2 Latest version Share on Marine-Derived Aminopyrimidone and Aminoimidazole Alkaloids as Promising Inhibitors of Mycobacterium tuberculosis: An Integrated In Silico Approach Authors : Ishmam Ibnul Arabi , Foysal Ahmed 0009-0007-1787-9137 , Ashraful Alam Rabbi , Anwesa Bhowmik , Hossain Mohammad Baezid , and Prasenjit Bhowmik 0009-0004-7123-0011 [email protected] Authors Info & Affiliations https://doi.org/10.22541/au.175393670.08248950/v2 Published International Journal of Quantum Chemistry Version of record Peer review timeline 350 views 212 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract The pharmacological potential of marine alkaloids is enormous due to their diverse bioactivities. In this work, we performed a comprehensive computational analysis of marine alkaloids, including Calcardine C, Ernstine A, Naamine H, Naamine I, Naamidine J, Naamidine K, Phorbatopsin D, and Phorbatopsin E, in connection with Mycothiol S-conjugate amidase (MycoSCoA), an essential enzyme for Mycobacterium tuberculosis metabolism. Frontier molecular orbital (FMO) analysis and geometry optimization show that Naamidine J is the most stable compound; its low HOMO–LUMO gaps suggest high reactivity. According to electrostatic potential mapping, naamidine K has the highest charge distribution, which is in line with a higher binding potential. The strong intramolecular charge transfer of the lead compounds was further confirmed by Natural Bond Orbital (NBO) analysis. Molecular docking studies show that Naamidine K and Naamidine J have the highest binding affinities with MycoSCoA (-10.6 and -9.3 kcal/mol, respectively). These substances use a range of hydrophobic and hydrogen bonding interactions to create stable complexes. It is noteworthy that Naamidine J exhibited superior binding to 4EWL (-9.3 kcal/mol), which was sustained by a network of hydrogen bonds and π-interactions. The selectivity of the marine alkaloids was highlighted by the weakest interactions, which were shown by BOG and GOL. This in silico study highlights Naamidine K and J as promising candidates for further anti-tuberculosis drug development in general. Supplementary Material File (qua70140-1.pdf) Download 3.39 MB Information & Authors Information Version history V1 Version 1 31 July 2025 V2 Version 2 12 January 2026 Peer review timeline Published International Journal of Quantum Chemistry Version of Record 15 Jan 2026 Published Copyright This work is licensed under a Non Exclusive No Reuse License. Keywords dft analysis marine alkaloids molecular docking mycoscoa nbo analysis Authors Affiliations Ishmam Ibnul Arabi Port City International University View all articles by this author Foysal Ahmed 0009-0007-1787-9137 Bangladesh University of Engineering and Technology View all articles by this author Ashraful Alam Rabbi University of Chittagong Faculty of Science View all articles by this author Anwesa Bhowmik North South University View all articles by this author Hossain Mohammad Baezid University of Chittagong Faculty of Biological Science View all articles by this author Prasenjit Bhowmik 0009-0004-7123-0011 [email protected] Green University of Bangladesh Faculty of Science and Engineering View all articles by this author Metrics & Citations Metrics Article Usage 350 views 212 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Ishmam Ibnul Arabi, Foysal Ahmed, Ashraful Alam Rabbi, et al. Marine-Derived Aminopyrimidone and Aminoimidazole Alkaloids as Promising Inhibitors of Mycobacterium tuberculosis: An Integrated In Silico Approach. Authorea . 12 January 2026. DOI: https://doi.org/10.22541/au.175393670.08248950/v2 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. For more information or tips please see 'Downloading to a citation manager' in the Help menu . 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