Communication in Physical Sciences https://journalcps.com/index.php/volumes <p>Communication in physical Science is a peer reviewed journal published by Faculty of Physical Sciences, University of Nigeria]- Formerly Journal of Physical Sciences</p> en-US okon.nnabuk@unn.edu.ng (Prof Nnabuk Okon Eddy) uchechukwu.okoro@unn.edu.ng (Prof. U.C. Okoro) Sun, 08 Dec 2024 11:38:21 +0000 OJS 3.2.1.2 http://blogs.law.harvard.edu/tech/rss 60 Molecular Docking Studies on Eudesmane Sesquiterpenes as Potential Anti-leishmanial Agents https://journalcps.com/index.php/volumes/article/view/566 <p> </p> <p><strong>Communication in Physical Sciences, 2024, 12(1): 012-019</strong></p> <p><strong>Author: Taye Temitope Alawode</strong></p> <p><strong>Received : 12 July 2024/Accepted 20 October 2024</strong></p> <p><strong>DOI: </strong><a href="https://dx.doi.org/10.4314/cps.v12i1.2"><strong><u>https://dx.doi.org/10.4314/cps.v12i1.2</u></strong></a> </p> <p>In this study, potential inhibitors against Leishmania were identified by docking 30 bioactive compounds from the methanol extract of Solanum erianthum<strong> </strong>leaves with key Leishmania protein targets. Among the screened compounds, six demonstrated strong binding affinities, with docking scores ranging from −9.2 to −11.4 kcal/mol, particularly against enzymes like trypanothione reductase and arginase, which are crucial for Leishmania’s survival. Experimental validation using in vitro assays confirmed the inhibitory activity of the top three compounds, showing IC<sub>50</sub> values between 10 to 25 µM. The findings suggest that compounds from Solanum erianthum<strong> </strong>have the potential to act as lead inhibitors for Leishmania proteins, especially with binding affinity values 30–50% higher than standard inhibitors. Further experimental tests, including enzyme inhibition assays and Leishmania-infected animal models, will be conducted to evaluate their in vivo efficacy. Lead optimization, including structural modifications, is recommended to enhance potency, with a focus on improving pharmacokinetic properties. Visual representations, including protein-ligand interaction diagrams, demonstrated strong hydrogen bonding and hydrophobic interactions, which are critical for the compounds' inhibitory effects.</p> Taye Temitope Alawode Copyright (c) 2024 Journal and Author https://creativecommons.org/licenses/by-nc/4.0 https://journalcps.com/index.php/volumes/article/view/566 Fri, 15 Nov 2024 00:00:00 +0000