GC-MS analysis, adme toxicity and in silico studies of some isolated compounds from Melastoma malabathricum leaves against SPLA2 inhibition Sophiya P.1, Kiran B. Kumar2, Lohith N.S.1, Ali Fasil1, Sathisha A.D.3, Dharmappa K.K.1,* 1department of Studies in Biochemistry, Mangalore University, Jnana Kaveri Post Graduate Centre, Chikka Aluvara, Kodagu - 571 232, Karnataka (India) 2Department of Biotechnology, South East Asian College, Bangalore - 560 049, Karnataka (India) 3Department of Medical Biochemistry & Molecular Biology, School of Medicine, College of Health Sciences, Ayder Comprehensive Specialized Hospital, Mekelle University, Mekelle (Ethiopia) *e-mail: dharmappa@gmail.com
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. Top Keywords ADME toxicity, GC-MS, Melastoma malabathricum, Molecular docking, Phytocomponents, SPLA2 inhibition. Top |