GC-MS analysis, adme toxicity and in silico studies of some isolated compounds from Melastoma malabathricum leaves against SPLA2 inhibition

Abstract

The bioactive components of Melastoma malabathricum leaves and the chemical compositions of ethanol-based M. malabathricum leaf extract were studied using gas chromatography-mass spectrometry (GC-MS) analysis. Twelve compounds obtained were: phthalic acid hept-4-yl isobutyl ester, oleic acid, n-hexadecanoic acid, melezitose, hexadecanoic acid methyl ester, hexadecanoic acid ethyl ester, D-mannose, 9,10 secocholesta-5,7,10(19) triene-3,24,25, triol, (3β,5Z,7E), 2-myristynoyl pantetheine, propanamide, 3-[3,5di(tetra-butyl)-4hydroxyphenyl]-N-(2hydroxyethyl), cholesta 4,6- dien-3-ol and desulphosinigrin. These compounds were characterized and analyzed for sPLA2 inhibition by molecular docking using the standard inhibitors. Among these, 2-myristynoyl pantetheine showed better interactions with sPLA2 lIA enzyme with ‘e’ value of -8.62 (PubChem id: 535560), followed by desulphosinigrin (-7.19) and D-mannose (-4.96). ADME toxicity studies proved that 2-myristynoyl pantetheine is better for in vivo administration. The 2-myristynoyl pantetheine was found to exhibit anti-inflammatory activity.