Molecular docking and in vitro studies of soap nut trypsin inhibitor (SNTI) against phospholipase A2 isoforms in therapeutic intervention of inflammatory diseases

Sirisha, Gandreddi V. D.; Rachel, K. Vijaya; Zaveri, Kunal; Yarla, Nagendra Sastry; Kiranmayi, P.; Ganash, Magdah; Alkreathy, Huda M.; Rajeh, Nisreen; Ashraf, Ghulam Md

doi:10.1016/j.ijbiomac.2018.03.139

Cited by 5 publications

(3 citation statements)

References 23 publications

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“…Furthermore upon addition of AOLE lead to possible slight conformational changes induced by the polyphenols and this affect the microenvironments of the tryptophan and tyrosine and a hence a decrease in the fluorescence seen. This assumption was confirmed by many published studies using fluorescence resonance energy transfer (FRET) and molecular docking [27][28][29][30][31]. The decrease in the fluorescence was following a zero order (with rate constant, k=-0.011 obituary fluorescence unit/ sec) because the rate is independent of substrate concentration, and is equal to constant k. The formation of product proceeds at a rate which is linear with time.…”

Section: Resultsmentioning

confidence: 55%

In vitro Kinetics Study of Cerastes Cerastes Phospholipase A2 using Olive Leaf Extract: A Fluorescence Approach

2018

JPR

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Understanding snake venom kinetics is crucial for developing risk evaluation strategies and determining the best dose and timing of antivenom required to bind all venom in snakebite patients. Polyphenolic compounds have shown to inhibit toxic effects induced by snake venom proteins. The interaction of polyphenols with Phospholipase A2 of Cerastes cerastes snake venom was investigated by fluorescence spectroscopy. The decrease in the fluorescence versus time was conducted at room temperature in 0.01 M Tris, 0.1 M NaCl at pH 7.4. The decrease in fluorescence was following a pattern of zero-order kinetics rate in which the fluorescence is decreasing linearly with time. This study is expected to offer additional information about the interactions of PLA2 with natural product that might lead to therapeutic drug.

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Section: Resultsmentioning

confidence: 55%

In vitro Kinetics Study of Cerastes Cerastes Phospholipase A2 using Olive Leaf Extract: A Fluorescence Approach

2018

JPR

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“…Grids were generated using the receptor grid generation module of the Schrödinger software package (Schrödinger, LLC). This module generates a grid box in cocrystallized acarviostatins and compares it with the ligand acarbose of human α-amylase to define the center of the grid box for optimal inhibitory ligand position. − …”

Section: Methodsmentioning

confidence: 99%

Phytochemical Profiling in Conjunction with In Vitro and In Silico Studies to Identify Human α-Amylase Inhibitors in Leucaena leucocephala (Lam.) De Wit for the Treatment of Diabetes Mellitus

Senthil¹,

Vasanthakumar

Usha

et al. 2021

ACS Omega

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Bioactive constituents from natural sources are of great interest as alternatives to synthetic compounds for the treatment of various diseases, including diabetes mellitus. In the present study, phytochemicals present in Leucaena leucocephala (Lam.) De Wit leaves were identified by gas chromatography–mass spectrometry and further examined by qualitative and quantitative methods. α-Amylase enzyme activity assays were performed and revealed that L. leucocephala (Lam.) De Wit leaf extract inhibited enzyme activity in a dose-dependent manner, with efficacy similar to that of the standard α-amylase inhibitor acarbose. To determine which phytochemicals were involved in α-amylase enzyme inhibition, in silico virtual screening of the absorption, distribution, metabolism, excretion, and toxicity properties was performed and pharmacophore dynamics were assessed. We identified hexadecenoic acid and oleic acid ((Z)-octadec-9-enoic acid) as α-amylase inhibitors. The binding stability of α-amylase to those two fatty acids was confirmed in silico by molecular docking and a molecular dynamics simulation performed for 100 ns. Together, our findings indicate that L. leucocephala (Lam.) De Wit-derived hexadecanoic acid and oleic acid are natural product-based antidiabetic compounds that can potentially be used to manage diabetes mellitus.

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“…Current biological and pharmacological updates on Sapindus trifoliatus have been reviewed below (Table 1 (Tab. 1) ; References in Table 1: Arul et al, 2004[ 1 ]; Arulmozhi et al, 2004[ 2 ][ 4 ], 2005[ 3 ][ 5 ]; Bera et al, 2019[ 6 ]; Bodhankar et al, 1974[ 7 ]; Borad et al, 2001[ 8 ]; Chaudhary et al, 2019[ 9 ]; Chen et al, 2019[ 10 ]; Desai, et al, 1986[ 11 ]; Dixit and Gupta, 1982[ 12 ]; Gandreddi et al, 2015[ 13 ]; Grover et al, 2005[ 14 ]; Hu et al, 2018[ 15 ]; Kamboj and Dhawan, 1982[ 16 ]; Lal et al, 1976[ 17 ]; Lu et al, 2016[ 18 ]; Polli et al, 2021[ 19 ]; Pore et al, 2010[ 20 ]; Porsche et al, 2018[ 21 ]; Samiksha et al, 2019[ 22 ]; Sirisha et al, 2018[ 23 ]; Tiwari et al, 2008[ 24 ]; Tungmunnithum et al, 2018[ 25 ]; Wei et al, 2021[ 26 ]).…”

mentioning

confidence: 99%

Preventive role of Sapindus species in different neurological and metabolic disorders

Rawat¹,

Gupta

Mishra

et al. 2022

EXCLI Journal; 21:Doc354; ISSN 1611-2156

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Molecular docking and in vitro studies of soap nut trypsin inhibitor (SNTI) against phospholipase A2 isoforms in therapeutic intervention of inflammatory diseases

Cited by 5 publications

References 23 publications

In vitro Kinetics Study of Cerastes Cerastes Phospholipase A2 using Olive Leaf Extract: A Fluorescence Approach

In vitro Kinetics Study of Cerastes Cerastes Phospholipase A2 using Olive Leaf Extract: A Fluorescence Approach

Phytochemical Profiling in Conjunction with In Vitro and In Silico Studies to Identify Human α-Amylase Inhibitors in Leucaena leucocephala (Lam.) De Wit for the Treatment of Diabetes Mellitus

Preventive role of Sapindus species in different neurological and metabolic disorders

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