Article: In silico analysis of GC-MS screened prospective diarrhoeal drugs and in-vitro antioxidant activity determination of meso ampongo leaf extract Journal: International Journal of Bioinformatics Research and Applications (IJBRA) 2026 Vol.22 No.2 pp.211 - 232 Abstract: This study aimed at phytochemical profiling of meso ampongo plant extract using gas chromatography-mass spectrometry, and determining the antioxidant potential of its methanolic leaf extract. The 2,2-diphenyl-1-picrylhydrazyl free radical scavenging method was used to quantify antioxidant activity at a wavelength of 517 nm using UV-VIS spectrophotometer. The GC-MS analysis identified 36 to 35 phytocompounds. The extracts exhibited strong free radical scavenging activity, (IC<SUB align="right"><SMALL>50</SMALL></SUB> 48.51μg/mL). The standard ascorbic acid exhibited an IC50 value of 21.4255 μg/mL. Additionally, an in silico analysis of selected phytochemicals revealed binding energies (-5.19 to -7.22 Kcal/mole), inhibition constants (5.09 to 350.64 μM), and ligand efficiency from -0.17 to -0.43. These analyses used receptors polymerase III (4JOM), UDP-N-acetylglucosamine-1-carboxyvinyltransferase (5UJS) and 1-deoxy-D-xylulose-5-phosphate reductoisomerase (1ONN). The ADMET analysis mostly exhibited zero violations on Lipinski's scale and high gastrointestinal (GI) absorptions. Thus, the selected ligands emerge as prospective potential candidates for drug development targeting diarrhoeal diseases. Inderscience Publishers - linking academia, business and industry through research

Title: In silico analysis of GC-MS screened prospective diarrhoeal drugs and in-vitro antioxidant activity determination of meso ampongo leaf extract

Authors: Indra Sen Singh; Apex Mweemba

Addresses: Chemistry Department, School of Mathematics and Natural Sciences, The Copperbelt University, Kitwe, Zambia ' Chemistry Department, School of Mathematics and Natural Sciences, The Copperbelt University, Kitwe, Zambia

Abstract: This study aimed at phytochemical profiling of meso ampongo plant extract using gas chromatography-mass spectrometry, and determining the antioxidant potential of its methanolic leaf extract. The 2,2-diphenyl-1-picrylhydrazyl free radical scavenging method was used to quantify antioxidant activity at a wavelength of 517 nm using UV-VIS spectrophotometer. The GC-MS analysis identified 36 to 35 phytocompounds. The extracts exhibited strong free radical scavenging activity, (IC₅₀ 48.51μg/mL). The standard ascorbic acid exhibited an IC50 value of 21.4255 μg/mL. Additionally, an in silico analysis of selected phytochemicals revealed binding energies (-5.19 to -7.22 Kcal/mole), inhibition constants (5.09 to 350.64 μM), and ligand efficiency from -0.17 to -0.43. These analyses used receptors polymerase III (4JOM), UDP-N-acetylglucosamine-1-carboxyvinyltransferase (5UJS) and 1-deoxy-D-xylulose-5-phosphate reductoisomerase (1ONN). The ADMET analysis mostly exhibited zero violations on Lipinski's scale and high gastrointestinal (GI) absorptions. Thus, the selected ligands emerge as prospective potential candidates for drug development targeting diarrhoeal diseases.

Keywords: phytochemical; gas chromatography-mass spectrometry; GC-MS; total phenolic content; total flavonoid content; antioxidant activity.

DOI: 10.1504/IJBRA.2026.152614

International Journal of Bioinformatics Research and Applications, 2026 Vol.22 No.2, pp.211 - 232

Received: 12 Mar 2024
Accepted: 01 Aug 2024
Published online: 31 Mar 2026 *

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Title: In silico analysis of GC-MS screened prospective diarrhoeal drugs and in-vitro antioxidant activity determination of meso ampongo leaf extract

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