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

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.

Phytochemicals from Leucas zeylanica Targeting Main Protease of SARS-CoV-2: Chemical Profiles, Molecular Docking, and Molecular Dynamics Simulations

“…Although drug research has indicated a high level of interest in the investigation of natural products, realistically, the synthesis and purification of vast arrays of new compounds represent a research bottleneck [ 74 ]. To compensate for the time-consuming and costly nature of new product development, high-throughput screening techniques have been developed as effective methods for the identification of new hit compounds [ 75 ].…”

A nationwide dataset on the mental health of the Bangladeshi population due to the COVID-19 pandemic

“…World Health Organization declared coronavirus disease 2019 (COVID-19) as a pandemic on March 11, 2020. The situation is deteriorating by increasing the daily infection and mortality rates [2] . The government of Bangladesh imposed a country-wide lockdown on March 26, 2020, to curb the spreading of the virus.…”

Prospective Role of Peptide-Based Antiviral Therapy Against the Main Protease of SARS-CoV-2

“…This lower RMSD trend among the all seven complexes indicated the conformational stability of the docked and control complexes. Therefore, upon peptide binding with the target protein of SARS-CoV-2, lower degree of conformational variation was observed as all of the complexes were found rigid in dynamic simulation (Nainu et al, 2020;Rakib et al, 2020a;Rakib et al, 2020b;Rakib et al, 2020c;Tallei et al, 2020;Harapan et al, 2021;Mahmud et al, 2021a). The solvent accessible surface area of the docked complexes was also analyzed.…”