GC-MS Profiling and In Silico Studies to Identify Potential SARS-CoV-2 Nonstructural Protein Inhibitors from Psidium guajava
Keywords:Docking, GC-MS, Leaves, P. guajava, SARS-CoV-2
The COVID-19 pandemic, caused by the SARS-CoV-2, has prompted international concern. The aim of this study is to identify SARS-CoV-2 nonstructural protein inhibitors-potentially bioactive phytocompounds from the traditional plant Psidium guajava. GC-MS analysis of P. guajava methanol leaves was investigated. In silico molecular docking, drug-likeness, toxicity, and prediction of the compounds’ substance activity spectra (PASS) were evaluated. GC-MS analysis identified thirty (30) phytocompounds. According to molecular docking, all the phytocompounds have strong binding energies. The phytocompound beta bisabolene gave the best binding affinity of -5.0 kcal/mole. The detected compounds were all in accordance with Lipinski’s Rule of Five (RO5). This showed that the identified P. guajava compounds would have lower attrition rates during clinical trials and thus have a better chance of being marketed. According to this research, a potential COVID-19 drug could be created using the newly identified
phytocompounds of P. guajava.
World Health Organization, “COVID-19 Weekly Epidemiological Update”, World Health. Organization 92 (2022) 33.
B. Pant, “Application of Plant Cell and Tissue Culture for the Production of Phytochemicals in Medicinal Plants”, Advances in Experimental Medicine and Biology 808 (2014) 25.
M. Pia, A. Stefanucci, A. Della, G. Scioli, A. Cichelli & A. Mollica, “ An overview on plants cannabinoids endorsed with cardiovascular effects”, Biomedicine Pharmacotherapy 142 (2021) 111963.
A. Sofowora, E. Ogunbodede & A. Onayade, “The role and place of medicinal plants in the strategies for disease”, African Journal of Traditional and Complementary Alternative Medicine 10 (2013) 210.
K. Ravi & P. Divyashree, “Psidium guajava: A review on its potential as an adjunct in treating periodontal disease”, Pharmacognosy Reviews 8 (2016) 96.
E. D´ıaz-de-cerio & A. M. G´omez-caravaca, “Determination of guava (Psidium guajava L .) leaf phenolic compounds using HPLC-DADQTOF-MS”, Journal of Functional Foods 22 (2016) 376
R. M. P. Gutie´rrez, S. Mitchell & R.V. Solis, “Psidium guajava : A review of its traditional uses , phytochemistry and pharmacology”, Journal of Ethnopharmacology 117 (2008) 7.
M. Kumar et al, “Guava ( Psidium guajava L .) Leaves : Nutritional Composition”, Foods 10 (2021) 3.
J. Al-sabahi, A. Weli, A. Al-kaabi, J. Al-sabahi, S. Said & M. Amzad, “Chemical composition and biological activities of the essential oils of Psidium guajava leaf ,” Journal of King Saud University - Science 31(2019) 993.
S. Naseer, S. Hussain, N. Naeem, M. Pervaiz & M. Rahman, “The phytochemistry and medicinal value of Psidium guajava ( guava )”, Clinical Phytoscience 4 (2018) 32.
A. Fitriah , K. Holil, U. Syarifah & U.D.H Fitriyah, “In silico approach for revealing the anti- breast cancer and estrogen receptor alpha inhibitory activity of Artocarpus altilis”, AIP Conference Proceedings 070003 (2018) 1.
I. E. Otuokere, F. J. Amaku, K. K. Igwe & C. A. Bosah, “Characterization of Landolphia dulcis Ethanol Extract by Gas Chromatography - Mass Spectrometry Analysis,” International Journal on Advances in Engineering Technology and Science 2 (2016)13.
K. K. Igwe, A. J. Madubuike, C. Ikenga, I. E. Otuokere & F. J. Amaku, “Studies of the medicinal plant Pausinystalia yohimbe ethanol leaf extract phytocomponents by GCMS analysis”, International Journal of scientific Research and Management 4 (2016) 4116.
K. K. Igwe, A. J. Madubuike, S. C. Akomas, I. E. Otuokere & C.S. Ukwueze, “Studies of the medicinal plant Euphorbia hirta methanol leaf extract phytocomponents by GCMS analysis”, International Journal of Scientific and Technical Research in Engineering 1 (2016) 9.
O. V Ikpeazu, I. E. Otuokere & K. K. Igwe, “Gas Chromatography – Mass Spectrometric Analysis of Bioactive Compounds Present in Ethanol Extract of Combretum hispidum ( Laws ) ( Combretaceae ) Root”, Communications in Physical Sciences 5 (2020) 325.
I. E. Otuokere & K. K. Igwe, “Preliminary Studies on the Secondary Metabolites of Buchholzia Coriacea (Wonderful Kola) Seed Ethanol Extract by GC-MS Analysis”, International Journal of Research in Engineering and Applied Sciences 7 (2017) 17.
O. V Ikpeazu, I. E. Otuokere & K. K. Igwe, “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 4 (2020) 307.
I. E. Otuokere, A. J. Amaku, K. K. Igwe & G. C. Chinedum, “Medicinal Studies on the Phytochemical Constituents of Justicia carnea by GC-MS Analysis”, American Journal of Food Science and Health 2 (2016) 71.
I. E. Otuokere, D. O. Okorie, K. K. Igwe & U. J. Matthew, “Gas Chromatography-Mass Spectrometry Determination of Bioactive Phytocompounds in Chromolaena Odorata Leaf Extract”, International Journal on Advances in Engineering Technology and Science 2 (2016) 7.
A. A. Ahuchaogu, G. I. Ogbuehi, P. O. Ukaogo & I. E. Otuokere, “Gas Chromatography Mass Spectrometry and Fourier transform Infrared Spectroscopy analysis of methanolic extract of Mimosa pudica L . leaves”, Journal of Drugs and Phamaceutical Science 4 (2020) 1.
K. K. Igwe, P. O. Nwankwo, I. E. Otuokere, S. N. Ijioma & F. J. Amaku, “GCMS analysis of Phytocomponents in the Methanolic Extract of Moringa oleifera Leave ,” Journal of Research in Pharmaceutical Science 2 (2015) 1.
R.P. Adams, Identification of Essential Oil Components by Gas Chromatography/Mass Spectroscopy, Allured Publishing, Carol Stream, Ill, USA (2007) 15.
S. Dallakyan & A. J. Olson, Small-Molecule Library Screening by Docking with PyRx,” Methods in Molecular Biology, Springer Science+Business Media, New York (2015) 243.
M. F. Adasme, K.L. Linnemann, S. N. Bolz, F. Kaiser, S. Salentin, V. J. Haupt & M. Schroeder, “PLIP 2021 : expanding the scope of the protein – ligand interaction profiler to DNA and RNA”, Nucleic Acids Research 49 (2021) 530.
C. A. Lipinski, F. Lombardo, B. W. Dominy & P. J. Feeney, “Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings”, Advanced Drug Delivery Reviews 46 (2001) 3.
R.K. Goel, D. Singh, A. Lagunin & V. Poroikov, “PASS-assisted exploration of new therapeutic potential of natural products,” Medicinal Chemistry Research 20 (2010) 1509.
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Copyright (c) 2022 Ifeanyi Edozie Otuokere, Onyinye Uloma Akoh, Felix Chigozie Nwadire, Chinedum Ifeanyi Nwankwo, Joy Nwachukwu Egbucha, Chiemela Wisdom, Ogbonna Augustine Okwudiri
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