Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study.
Shafi Mahmud,Gobindo Kumar Paul,Mirola Afroze,Shirmin Islam,Swagota Briti Ray Gupt,Mamudul Hasan Razu,Suvro Biswas,Shahriar Zaman,Salah Uddin,Mala Khan,Nunzio Antonio Cacciola,Talha Bin Emran,Abu Saleh,Raffaele Capasso,Jesus Simal-Gandara +14 more
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In this article, the authors examined phytochemicals extracted from Avicennia officinalis and evaluated their potential effects against the main protease of SARS-CoV-2.Abstract:
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.read more
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Natural bioactive molecules: An alternative approach to the treatment and control of covid-19
Fahadul Islam,Shabana Bibi,Atkia Farzana Khan Meem,Md. Mohaimenul Islam,Md. Saidur Rahaman,Sristy Bepary,Md. Mizanur Rahman,Md. Mominur Rahman,Amin Elzaki,Samih Kajoak,Hamid Osman,Mohamed ElSamani,Mayeen Uddin Khandaker,Abubakr M. Idris,Talha Bin Emran +14 more
TL;DR: In this article, a wide range of natural substances that interrupt the life cycle for MERS and SARS, as well as their potential application in the treatment of COVID-19 are reviewed.
Journal ArticleDOI
Plant-Based Phytochemical Screening by Targeting Main Protease of SARS-CoV-2 to Design Effective Potent Inhibitors
Shafi Mahmud,Suvro Biswas,Gobindo Kumar Paul,Mohasana Akter Mita,Maria Meha Promi,Shamima Afrose,Md. Robiul Hasan,Shahriar Zaman,Md. Salah Uddin,Kuldeep Dhama,Talha Bin Emran,Md. Abu Saleh,Jesus Simal-Gandara +12 more
TL;DR: A molecular docking program was used to screen the top three candidate compounds: epicatechin-3-O-gallate, psi-taraxasterol, and catechin gallate as mentioned in this paper.
Journal ArticleDOI
Understanding the omicron variant (B.1.1.529) of SARS-CoV-2: Mutational impacts, concerns, and the possible solutions
Fahadul Islam,Manish Dhawan,Mohamed H Nafady,Talha Bin Emran,Saikat Mitra,Om P. Choudhary,Aklima Akter +6 more
TL;DR: In this article , the SARS-CoV-2 Omicron strain (B.1.529) has been identified as a serious concern due to high numbers of changes in the spike protein (S-Protein), raising worries about the virus's capacity to resist pre-existing immunity acquired by vaccination or spontaneous infection and antibody-based therapy.
Journal ArticleDOI
Prospective Role of Peptide-Based Antiviral Therapy Against the Main Protease of SARS-CoV-2
Shafi Mahmud,Gobindo Kumar Paul,Suvro Biswas,Shamima Afrose,Mohasana Akter Mita,Robiul Hasan,Mst Sharmin Sultana Shimu,Alomgir Hossain,Maria Meha Promi,Fahmida Khan Ema,Kumarappan Chidambaram,Balakumar Chandrasekaran,Ali Alqahtani,Talha Bin Emran,Abu Saleh +14 more
TL;DR: In this article, 88 peptides from the AVPdb database were modeled to carry out the docking interactions and four peptides molecules, P14, P39, P41, and P74, had more binding energy than the rest of the peptides in multiple docking programs.
Journal ArticleDOI
Phytochemicals from Leucas zeylanica Targeting Main Protease of SARS-CoV-2: Chemical Profiles, Molecular Docking, and Molecular Dynamics Simulations
Mycal Dutta,Abu Montakim Tareq,Ahmed Rakib,Shafi Mahmud,Saad Ahmed Sami,Jewel Mallick,Mohammad Nazmul Islam,Mohuya Majumder,Md. Zia Uddin,Abdullah Alsubaie,Abdulraheem S. A. Almalki,Mayeen Uddin Khandaker,D.A. Bradley,Md. Sohel Rana,Talha Bin Emran +14 more
TL;DR: In this article, the authors used prime molecular mechanics-generalized Born surface area (MM-GBSA) to screen 34 compounds identified from Leucas zeylanica for potential inhibitory activity against the SARS-CoV-2 Mpro.
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