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

IF 0.2 Q4 BIOTECHNOLOGY & APPLIED MICROBIOLOGY

Applied Biological Research Pub Date : 2021-01-01 DOI:10.5958/0974-4517.2021.00004.5

P. Sophiya, B. Kiran, N. S. Lohith, F. Ali, A. Sathisha, K. K. Dharmappa

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引用次数: 2

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.

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异色黑草叶中部分分离化合物抗SPLA2抑制的GC-MS分析、adme毒性和硅片实验研究

采用气相色谱-质谱联用(GC-MS)分析方法，研究了黑草叶的生物活性成分和乙醇基黑草叶提取物的化学成分。得到了12个化合物:邻苯二甲酸庚-4-基异丁基酯、油酸、正十六烷酸、melezitose、十六烷酸甲酯、十六烷酸乙酯、d -甘露糖、9,10 -二胆酸-5,7,10(19)三烯-3,24,25、三醇、(3β，5Z,7E)、2-肉豆油酰基泛茶氨酸、丙酰胺、3-[3,5二(四丁基)-4羟基苯基]- n-(2羟基乙基)、胆酸4,6-二烯-3-醇和脱硫素。对这些化合物进行了表征，并利用标准抑制剂对其进行了分子对接分析。其中，2-myristynoyl pantetheine与sPLA2 lIA酶的相互作用表现较好，e值为-8.62 (PubChem id: 535560)，其次是desulphosinigrin(-7.19)和d -甘露糖(-4.96)。ADME毒性研究证明，2-肉豆浆酰基泛茶氨酸更适合体内给药。发现2-肉豆蔻酰基泛茶氨酸具有抗炎活性。

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来源期刊

Applied Biological Research BIOTECHNOLOGY & APPLIED MICROBIOLOGY-

CiteScore

0.30

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0.00%

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