Affiliation:
1. Department of Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (Deemed to be University), Chennai 602105, India
2. Department of Bio-Informatics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (Deemed to be University), Chennai 602105, India
3. Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
4. Department of Biotechnology, Institute of Biotechnology, College of Life and Applied Sciences, Yeungnam University, 280 Daehak-Ro, Gyeongsan 38541, Gyeongbuk, Republic of Korea
Abstract
The Mikania genus has been known to possess numerous pharmacological activities. In the present study, we aimed to evaluate the interaction of 26 selected constituents of Mikania species with (i) cyclooxygenase 2 (COX 2), (ii) human neutrophil elastase (HNE), (iii) lipoxygenase (LOX), matrix metalloproteinase ((iv) MMP 2 and (v) MMP 9), and (vi) microsomal prostaglandin E synthase 2 (mPGES 2) inhibitors using an in silico approach. The 26 selected constituents of Mikania species, namely mikamicranolide, kaurenoic acid, stigmasterol, grandifloric acid, kaurenol, spathulenol, caryophyllene oxide, syringaldehyde, dihydrocoumarin, o-coumaric acid, taraxerol, melilotoside, patuletin, methyl-3,5-di-O-caffeoyl quinate, 3,3′,5-trihydroxy-4′,6,7-trimethoxyflavone, psoralen, curcumene, herniarin, 2,6-dimethoxy quinone, bicyclogermacrene, α-bisabolol, γ-elemene, provincialin, dehydrocostus lactone, mikanin-3-O-sulfate, and nepetin, were assessed based on the docking action with COX 2, HNE, LOX, MMP 2, MMP 9, and mPGES 2 using Discovery Studio (in the case of LOX, the Autodock method was utilized). Moreover, STITCH (Search Tool for Interacting Chemicals), physicochemical, drug-likeness, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analyses were conducted utilizing the STITCH web server, the Mol-inspiration web server, and Discovery Studio, respectively. In the present study, STITCH analysis revealed only six ligands (dihydrocoumarin, patuletin, kaurenol, psoralen, curcumene, and nepetin) that showed interactions with human proteins. Physicochemical analysis showed that seventeen ligands complied well with Lipinski’s rule. ADMET analysis showed eleven ligands to possess hepatotoxic effects. Significantly, the binding free energy estimation displayed that the ligand methyl-3, 5-di-O-caffeoyl quinate revealed the highest binding energy for all the target enzymes, excluding LOX, suggesting that this may have efficacy as a non-steroidal anti-inflammatory drug (NSAID). The current study presents a better understanding of how Mikania is used as a traditional medicinal plant. Specifically, the 26 ligands of the Mikania plant are potential inhibitor against COX 2, HNE, LOX, MMP 2, MMP 9, and mPGES 2 for treatments for acute and/or chronic inflammatory diseases.
Funder
King Saud University, Riyadh, Saudi Arabia
Subject
Process Chemistry and Technology,Chemical Engineering (miscellaneous),Bioengineering
Reference40 articles.
1. Effects of Mikania micrantha HBK on germination and growth of weed species;Ismail;Plant Soil,1993
2. Intensity of Mikania micrantha in coffee and other plantations of Karbi Anglong district, Assam;Bora;Indian J. Weed Sci.,2019
3. Evaluation of anticancer activity of Mikania micrantha Kunth (Asteraceae) against ehrlich ascites carcinoma in swiss albino mice;Debaprotim;Int. J. Pharm. Res. Allied Sci.,2014
4. Suppression of the RAGE gene expression in RAW 264.7 murine leukemia cell line by ethyl acetate extract of Mikania micrantha (L.) Kunth;Zohmachhuana;J. Appl. Biol. Biotechnol.,2022
5. Mikania cordata leaves extract promotes activity against pathogenic bacteria and anticancer activity in EAC cell-bearing swiss albino mice;Rahman;J. Appl. Pharm. Sci.,2020