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Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study

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Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh
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Bangladesh Reference Institute for Chemical Measurements, BRiCM, Bangladesh Council of Scientific and Industrial Research, Dhanmondi, Dhaka 1205, Bangladesh
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Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh
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Research Institute on Terrestrial Ecosystems (IRET)-UOS Naples, National Research Council of Italy (CNR), via P. Castellino 111, 80131 Naples, Italy
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Department of Pharmacy, BGC Trust University Bangladesh, Chittagong 4381, Bangladesh
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Department of Agricultural Sciences, University of Naples Federico II, 80055 Portici, Italy
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Nutrition and Bromatology Group, Department of Analytical and Food Chemistry, Faculty of Food Science and Technology, Ourense Campus, University of Vigo, E32004 Ourense, Spain
*
Authors to whom correspondence should be addressed.
These authors are contributed equally.
Academic Editor: Farid Chemat
Molecules 2021, 26(8), 2210; https://doi.org/10.3390/molecules26082210
Received: 12 March 2021 / Revised: 5 April 2021 / Accepted: 9 April 2021 / Published: 12 April 2021
(This article belongs to the Special Issue Feature Papers from High Cited Researchers)
The recent coronavirus disease 2019 (COVID-19) pandemic is a global threat for healthcare management and the economic system, and effective treatments against the pathogenic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus responsible for this disease have not yet progressed beyond the developmental phases. As drug refinement and vaccine progression require enormously broad investments of time, alternative strategies are urgently needed. In this study, we examined phytochemicals extracted from Avicennia officinalis and evaluated their potential effects against the main protease of SARS-CoV-2. The antioxidant activities of A. officinalis leaf and fruit extracts at 150 µg/mL were 95.97% and 92.48%, respectively. Furthermore, both extracts displayed low cytotoxicity levels against Artemia salina. The gas chromatography–mass spectroscopy analysis confirmed the identifies of 75 phytochemicals from both extracts, and four potent compounds, triacontane, hexacosane, methyl linoleate, and methyl palminoleate, had binding free energy values of −6.75, −6.7, −6.3, and −6.3 Kcal/mol, respectively, in complexes with the SARS-CoV-2 main protease. The active residues Cys145, Met165, Glu166, Gln189, and Arg188 in the main protease formed non-bonded interactions with the screened compounds. The root-mean-square difference (RMSD), root-mean-square fluctuations (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), and hydrogen bond data from a molecular dynamics simulation study confirmed the docked complexes′ binding rigidity in the atomistic simulated environment. However, this study′s findings require in vitro and in vivo validation to ensure the possible inhibitory effects and pharmacological efficacy of the identified compounds. View Full-Text
Keywords: SARS-CoV-2; Avicennia officinalis; main protease; GC-MS; antioxidant; molecular dynamics simulation SARS-CoV-2; Avicennia officinalis; main protease; GC-MS; antioxidant; molecular dynamics simulation
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MDPI and ACS Style

Mahmud, S.; Paul, G.K.; Afroze, M.; Islam, S.; Gupt, S.B.R.; Razu, M.H.; Biswas, S.; Zaman, S.; Uddin, M.S.; Khan, M.; Cacciola, N.A.; Emran, T.B.; Saleh, M.A.; Capasso, R.; Simal-Gandara, J. Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study. Molecules 2021, 26, 2210. https://doi.org/10.3390/molecules26082210

AMA Style

Mahmud S, Paul GK, Afroze M, Islam S, Gupt SBR, Razu MH, Biswas S, Zaman S, Uddin MS, Khan M, Cacciola NA, Emran TB, Saleh MA, Capasso R, Simal-Gandara J. Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study. Molecules. 2021; 26(8):2210. https://doi.org/10.3390/molecules26082210

Chicago/Turabian Style

Mahmud, Shafi, Gobindo K. Paul, Mirola Afroze, Shirmin Islam, Swagota B.R. Gupt, Mamudul H. Razu, Suvro Biswas, Shahriar Zaman, Md. S. Uddin, Mala Khan, Nunzio A. Cacciola, Talha B. Emran, Md. A. Saleh, Raffaele Capasso, and Jesus Simal-Gandara. 2021. "Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study" Molecules 26, no. 8: 2210. https://doi.org/10.3390/molecules26082210

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