GC-MS ANALYSIS, ADME TOXICITY and in silico STUDIES OF SOME  ISOLATED COMPOUNDS FROM Melastoma malabathricum LEAVES  AGAINST SPLA2 INHIBITION

P  Sophiya; B Kiran Kumar; N S Lohith; Fasil Ali; A D Sathisha; K K  Dharmappa

doi:10.48165/

Authors

P Sophiya Department of Studies in Biochemistry, Mangalore University, Jnana Kaveri Post Graduate Centre, Chikka Aluvara, Kodagu - 571 232, Karnataka (India)
B Kiran Kumar Department of Biotechnology, South East Asian College, Bangalore – 560 049, Karnataka (India)
N S Lohith Department of Studies in Biochemistry, Mangalore University, Jnana Kaveri Post Graduate Centre, Chikka Aluvara, Kodagu - 571 232, Karnataka (India)
Fasil Ali Department of Studies in Biochemistry, Mangalore University, Jnana Kaveri Post Graduate Centre, Chikka Aluvara, Kodagu - 571 232, Karnataka (India)
A D Sathisha Department of Medical Biochemistry & Molecular Biology, School of Medicine, College of Health Sciences, Ayder Comprehensive Specialized Hospital, Mekelle University, Mekelle (Ethiopia)
K K Dharmappa Department of Studies in Biochemistry, Mangalore University, Jnana Kaveri Post Graduate Centre, Chikka Aluvara, Kodagu - 571 232, Karnataka (India)

DOI:

https://doi.org/10.48165/

Keywords:

ADME toxicity, GC-MS, Melastoma malabathricum, molecular docking, phytocomponents, 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 inter actions with sPLA2IIA 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.

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