Artemisia herba-alba sesquiterpenes: in silico inhibition in the ATP-binding pocket

dc.creatorMohamed, Tarik A.
dc.creatorAbd El-Razek, Mohamed H.
dc.creatorSaleh, Ibrahim A.
dc.creatorAli, Sherin K.
dc.creatorAbd El Aty, Abeer A.
dc.creatorParé, Paul W. (TTU)
dc.creatorHegazy, Mohamed Elamir F.
dc.date.accessioned2023-08-16T14:38:23Z
dc.date.available2023-08-16T14:38:23Z
dc.date.issued2023
dc.description© 2023 The Royal Society of Chemistry. cc-by-nc
dc.description.abstractTo identify antimicrobial leads for medical applications, metabolites from the aerial part of Artemisia herba-alba were extracted and chromatographically purified. Two new sesquiterpenes, 1β,8α-dihydroxyeudesm-4-en-6β,7α,11βH-12,6-olide (1) and 1β,6α,8α-trihydroxy, 11α-methyl-eudesma-4(15)-en-13-propanoate (2) along with a known eudesmanolide 11-epi-artapshin (3) were identified. Structures were determined by spectroscopic methods including 1D- and 2D-NMR as well as mass spectroscopy. Compound 3 inhibited Gram-positive bacteria Bacillus subtilis, Lactobacillus cereus and Staphylococcus aureus and exhibited antifungal activity against the pathogenic fungus F. solani. The mode-of-action of these antimicrobial sesquiterpenes as bacterial type II DNA topoisomerase and/or DNA gyrase B inhibitors were examined via in silico studies. Such molecular-docking studies were also employed to examine antifungal activity against an N-myristoyl transferase (NMT) target. Compound 3 had the greatest gyrase B binding affinity in the ATP-binding pocket and was found to possess an inhibitory action against non-invasive micro-test technology (NMT).
dc.identifier.citationMohamed, T.A., Abd, El-Razek, M.H., Saleh, I.A., Ali, S.K., Abd, El, Aty, A.A., Pare, P.W., & Hegazy, M.F.. 2023. Artemisia herba-alba sesquiterpenes: in silico inhibition in the ATP-binding pocket. RSC Advances, 13(28). https://doi.org/10.1039/d3ra02690f
dc.identifier.urihttps://doi.org/10.1039/d3ra02690f
dc.identifier.urihttps://hdl.handle.net/2346/95611
dc.language.isoeng
dc.titleArtemisia herba-alba sesquiterpenes: in silico inhibition in the ATP-binding pocket
dc.typeArticle

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