Evaluation of Compounds from <i>Balanites aegyptiaca</i> against Squalene Epoxidase of <i>Micropsorum gypseum</i>—In Vitro and In Silico Studies

oleh: Mohamed Husain Syed Abuthakir, V. Hemamalini, Reham M. Alahmadi, Anis Ahamed, Ashraf Atef Hatamleh, Razack Abdullah, Jeyam Muthusamy

Format: Article
Diterbitkan: MDPI AG 2023-09-01

Deskripsi

<i>Microsporum gypseum</i> is a dermatophyte with a geophilic nature that is found all over the globe. It mainly causes tinea in the scalp, arms, and legs in humans. Squalene epoxidase (SE) is a crucial enzyme in <i>M. gypseum</i> for the biosynthesis of ergosterol. The medicinal plant <i>Balanites aegyptiaca</i> is an abundant supply of secondary constituents with great therapeutic values. In this research, the fruit epicarp portion was used to inhibit <i>M. gypseum</i> using experimental and computational techniques. The anti-dermatophytic activity of epicarp extracts on <i>M. gypseum</i> was evaluated using the poison plate method at five different concentrations. At 3 mg/mL, the <i>M. gypseum</i> was completely controlled by the fractioned chloroform extract of epicarp. The compounds from previous research were utilized for docking studies (Abuthakir et al., 2022). The ideal compounds and the drug terbinafine were then docked using Schrödinger’s Glide module. It demonstrates that (3E)-7-Hydroxy-3,7-dimethyl-3-octen-1-yl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside outperforms other substances and the drug terbinafine in docking analysis. Desmond, Schrödinger Molecular Dynamics simulations were also performed for (3E)-7-Hydroxy-3,7-dimethyl-3-octen-1-yl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside-squalene epoxidase complexes. The complex appears to be more stable, according to the MD simulation research. This study indicates that (3E)-7-Hydroxy-3,7-dimethyl-3-octen-1-yl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside could be used as a potential inhibitor of <i>M. gypseum</i> growth, and it could be studied further.