Abstract
BackgroundInfections by the SARS-CoV-2 virus causing COVID-19 are presently a global emergency. The current vaccination effort may reduce the infection rate, but strain variants are emerging under selection pressure. Thus, there is an urgent need to find drugs that treat COVID-19 and save human lives. Hence, in this study, we identified phytoconstituents of an edible vegetable, Bitter melon (Momordica charantia), that affect the SARS-CoV-2 spike protein.MethodsComponents of Momordica charantia were tested to identify the compounds that bind to the SARS-CoV-2 spike protein. An MTiOpenScreen web-server was used to perform docking studies. The Lipinski rule was utilized to evaluate potential interactions between the drug and other target molecules. PyMol and Schrodinger software were used to identify the hydrophilic and hydrophobic interactions. Surface plasmon resonance (SPR) was employed to assess the interaction between an extract component (erythrodiol) and the spike protein.ResultsOur in-silico evaluations showed that phytoconstituents of Momordica charantia have a low binding energy range, -5.82 to -5.97 kcal/mol. A docking study revealed two sets of phytoconstituents that bind at the S1 and S2 domains of SARS-CoV-2. SPR showed that erythrodiol has a strong binding affinity (KD = 1.15 μM) with the S2 spike protein of SARS-CoV-2. Overall, docking, ADME properties, and SPR displayed strong interactions between phytoconstituents and the active site of the SARS-CoV-2 spike protein.ConclusionThis study reveals that phytoconstituents from bitter melon are potential agents to treat SARS-CoV-2 viral infections due to their binding to spike proteins S1 and S2.
Highlights
Infections by the SARS-CoV-2 virus causing COVID-19 are presently a global emergency
This study reveals that phytoconstituents from bitter melon are potential agents to treat SARS-CoV-2 viral infections due to their binding to spike proteins S1 and S2
Momordicine-II interacted with THR286, ASP287, ALA288, VAL289, ASP290, LEU293, ASP294, LEU296, and SER297; multiflorenol with GLN872, SER876, PRO807, LEU806, ILE788, TYR789, LYS790, THR791, and PRO793; stigmasterol with ILE788, TYR789, LYS790, THR791, PRO807, LEU806, LYS795, GLN872, Fig. 1 The structure of SARS-CoV-2 spike protein (PBD-ID: 6VYB)
Summary
Infections by the SARS-CoV-2 virus causing COVID-19 are presently a global emergency. There is an urgent need to find drugs that treat COVID-19 and save human lives. On January 30, 2020, the World Health Organization (WHO) declared infections of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) a global emergency. With a scarcity of treatment options and lack of vaccines, especially in lowincome countries, COVID-19 has taken 4 million lives worldwide. This infection involves dosing with nucleoside analogs, such as remdesivir, that inhibit viral replication by becoming incorporated into RNA [3, 4]; others are supporting care, symptoms, experimental measures, and isolation. Many countries, including the United States, have employed extensive resources to find a definitive cure for COVID-19 and develop preventive vaccines
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