GC-MS Analysis and Molecular Docking Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Icacina trichantha Oliv Tubers
doi.org/10.26538/tjnpr/v6i8.29
Keywords:
Docking,, GC-MS,, Icacinatrichantha Oliv,, SARS-CoV-2,, Tubers.Abstract
The COVID-19 pandemic, caused by the SARS-CoV-2, has prompted international concern. This research aims to find bioactive phytocompounds from the traditional herb Icacina trichantha (Oliv) that could be used as a possible SARS-CoV-2 nonstructural protein inhibitor. GC-MS analysis identified fifteen (15) phytocompounds. In silico molecular docking, drug- likeness, toxicity and prediction of these compounds’ substance activity spectra (PASS) were evaluated. The phytocompounds all have good binding energies, according to molecular docking. The phytocompound, 9,12-octadecanoic acid gave the best binding affinity of -24.98 kcal/mole. All of the identified compounds conformed to Lipinski’s Rule of Five (RO5). This showed that the identified I. trichantha (Oliv) compounds would have lower attrition rates during clinical trials and thus have a better chance of being marketed. The current findings suggest that the discovered phytocompounds of I. trichantha (Oliv) could be developed as a novel COVID-19 medication.
References
World Health Organization. Weekly operational Update on COVID-19, November 2020. https:// www. who. int/
Asuzu IU and Abubakar II. The effects of Icacina trichantha tuber extract on the nervous system. Phytother Res. 1995; 9:21-25.
Udofia SI, Uluocha OB, Asuquoekpo CR.Evaulation of two indigenous multipurpose shrub species for agroforestry practices in Nigeria. AFRREV STECH: An Int J Sci Technol. 2014; 3:16–26.
Chun-TC,Ming Z, Brian G, Michael MO. Icacina trichantha, A Tropical Medicinal Plant. Nat Prod Commun. 2016; 11(7):1039-1042.
Aihanuw EU, Ibrahim S, Nezan OS. An overview of ethnoveterinary medicine in Nigeria. Trop J Nat Prod Res. 2017; 1(4):153–157.
Adewoyin EO, Ayinde JO, Torimiro DO, Alao OT, Oyedele DJ, Adeboye OC. Assessment of perceived knowledge and consumption frequency of underutilised indigenous vegetables (UIVs) among the rural youth in Osun State, Nigeria. Acta Horticul. 2019; 1238:177–184
Ubom RM.Ethnobotany and biodiversity conservation in the Niger Delta, Nigeria. Int. Jour. Bot.. 010; 6: 310–322.
Asuzu IU and Ugwueze EE.Screening of Icacina trichantha extracts for pharmacological activity. Journal of Ethnopharmacology. 1990; 28:151–156.
Asuzu IU and Egwu OK.Search for the centrally active component of Icacina trichantha tuber. Phytomedicine. 1998; 5: 35–39.
Udeh NE and Nwaehujor CO.Antioxidant and hepatoprotective activities of ethyl acetate leaf extract of Icacina trichantha on paracetamol-induced liver damage in rats. Continental Journal of Animal and Vetenary Research.2011; 3: 11–15.
Samuel TA, Akande IS, Ebuehi OAT.Protective role of the methanolic extract of Icacina trichantha on sodium arsenite induced genotoxicity and hepatotoxicity. Nigerian Quarterly Journal of Hospital Medicine. 2011;21:262–266.
Oke JM and Hamburger MO. Screening of some Nigerian medicinal plants for antioxidant activity using 2, 2- diphenyl-picryl-hydrazyl radical. African Journal of Biomedical Research.2002; 5:77–79.
Muhammad F, Abdulkareem JH, Chowdhury AA. Major public health problems in Nigeria: a review, S. East Asia Journal of Public Health. 2017; 7(1):6–11.
Otun KO, Onikosi DB, Ajiboye AA, Jimoh AA.Chemical composition, antioxidant and antimicrobial potentials of Icacina trichantha Oliv. leaf extracts. Research Journal of Phytochemistry,2015; 9:161–174.
Timothy O and Idu M.Preliminary phytochemistry and in vitro antimicrobial properties of aqueous and methanol extracts of Icacina trichantha Oliv. leaf. International Journal of Medicinal and Aromatic Plants. 2011; 1:184– 188.
Ahuchaogu AA, Ogbuehi GI, PO U, Otuokere IE.Gas Chromatography Mass Spectrometry and Fourier transform Infrared Spectroscopy analysis of methanolic extract of Mimosa pudica L. leaves, J. of Drugs and Pharmaceutical Sci., 2020; 4(1): 1-9.
Igwe KK, Madubuike AJ, Akomas SC, Otuokere IE, Ukwueze CS.Studies of the medicinal plant Euphorbia hirta methanol leaf extract phytocomponents by GCMS analysis , International Journal of Scientific and Technical Research in Engineering.2016;1(4): 9-16
Igwe KK, Madubuike AJ, Ikenga C, Otuokere IE, Amaku FJ.Studies of the medicinal plant Pausinystalia yohimbe ethanol leaf extract phytocomponents by GCMS analysis. International Journal of Scientific Research and Management,2016; 4:4116-4122.
Igwe KK, Nwankwo PO, Otuokere IE, Ijioma SN, Amaku FJ.GCMS analysis of phytocomponents in the methanolic extract of Moringa oleifera leave, Journal of Research in Pharmaceutical Science,2015; 20:1-6.
Ikpeazu OV, Otuokere IE, Igwe KK.Preliminary Studies on the Secondary Metabolites of Buchholzia coriacea (Wonderful Kola) Seed Ethanol Extract by GC-MS Analysis, Intern J Res Eng Appl.2017;7:17-26.
Ikpeazu OV, Otuokere IE, Igwe KK.GC–MS Analysis of Bioactive Compounds Present in Ethanol Extract of Combretum hispidum (Laws)(Combretaceae) leaves, International Journal of Trend in Scientific Research and Development, 2020; 4(5):307-313.
Ikpeazu OV, Otuokere IE, Igwe KK.Gas chromatography– mass spectrometric analysis of bioactive compounds present in ethanol extract of Combretum hispidum (Laws)(Combretaceae) root, Communication in Physical Sciences.2020; 5(3):325-337.
Kwekowe CG, Johnbull EO, Otuokere IE.Isolation and Characterization of Secondary Metabolite from the Stem Bark Extract of Allophylus africanus Beauv(Sapindaceae),Journal of Chemical Society of Nigeria. 2021; 46(2): 382–392.
Otuokere IE, Amaku FJ, Igwe KK, Bosah CA.Characterization of Landolphia dulcis Ethanol Extract by Gas Chromatography-Mass Spectrometry Analysis, International Journal on Advances in Engineering Technology and Science. 2016; 2(4):13-17.
Otuokere IE, Amaku FJ, Igwe KK, Chinedum GC.Medicinal studies on the phytochemical constituents of Judticia carnea by GC-MS analysis. American Journal of Food Science and Health, 2016; 2:71-77.
Otuokere IE, Okorie DO, Igwe KK, Matthew UI.Gas Chromatography-Mass Spectrometry Determination of Bioactive Phytocompounds in Chromolaena Odorata Leaf Extract, International Journal on Advances in Engineering Technology and Science,2016; 2:7-11.
Thompson MA.Planaria Software LLC, Seattle, WA. Available online: http://www.arguslab.com2004.
Schneidman-Duhovny D, Inbar Y, Nussinov R, Wolfson HJ.PatchDock and SymmDock: servers for rigid and symmetric docking. Nucl Acids Res. 2005; 33:W363-367.
Andrusier N, Nussinov R, Wolfson HJ.FireDock: Fast Interaction Refinement in Molecular Docking. Proteins.2007; 69(1):139-159.
Adasme MF, Linnemann KL, Bolz SN, Kaiser F, Salentin SV, Haupt J, Schroeder M.PLIP 2021: expanding the scope of the protein–ligand interaction profiler to DNA and RNA. Nucl Acids Res. 2021; 49:530-534.
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. In vitro models for selection of development candidates experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev. 2012; 23:3–25.
Swiss ADME. Available online: http://www.swissadme.ch/index.php (accessed on 18 March 2022).
ProTox-II. Available online: (https://tox- new.charite.de/protox_II/, accessed on March 2022).
Way2Drug—Main. Available online: http://www.pharmaexpert.ru/PASSonline/ index.php (accessed on 18 May 2021).
Published
How to Cite
Issue
Section
License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
