Cotton flower metabolites inhibit SARS‐CoV‐2 main protease
Sign Up to like & getrecommendations! Published in 2022 at "FEBS Open Bio"
DOI: 10.1002/2211-5463.13477
Abstract: Severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has been spreading globally for over 2 years, causing serious contagious disease and incalculable damage. The introduction of vaccines has slowed the spread of SARS‐CoV‐2 to some extent, but… read more here.
Keywords: natural products; cotton; cotton flower; cov main ... See more keywords
Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-protein complex
Sign Up to like & getrecommendations! Published in 2020 at "Computational Biology and Chemistry"
DOI: 10.1016/j.compbiolchem.2020.107292
Abstract: Abstract The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) causes an illness known as COVID-19, which has been declared a global pandemic with over 2 million confirmed cases and 137,000 deaths in 185 countries and regions… read more here.
Keywords: active site; cov main; main protease; interaction ... See more keywords
Targeting COVID-19 (SARS-CoV-2) main protease through active phytocompounds of ayurvedic medicinal plants – Emblica officinalis (Amla), Phyllanthus niruri Linn. (Bhumi Amla) and Tinospora cordifolia (Giloy) – A molecular docking and simulation study
Sign Up to like & getrecommendations! Published in 2021 at "Computers in Biology and Medicine"
DOI: 10.1016/j.compbiomed.2021.104683
Abstract: Coronavirus Disease-2019 (COVID-19), a viral disease caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) was declared a global pandemic by WHO in 2020. In this scenario, SARS-CoV-2 main protease (COVID-19 Mpro), an enzyme mainly involved… read more here.
Keywords: covid mpro; study; amla; cov main ... See more keywords
Targeting SARS-CoV-2 main protease by teicoplanin: A mechanistic insight by docking, MM/GBSA and molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131124
Abstract: First emerged in late December 2019, the outbreak of novel severe acute respiratory syndrome corona virus-2 (SARS-CoV-2) pandemic has instigated public-health emergency around the globe. Till date there is no specific therapeutic agent for this… read more here.
Keywords: molecular dynamics; mechanistic insight; cov main; main protease ... See more keywords
Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01304
Abstract: The coronavirus disease pandemic is a constant reminder that global citizens are in imminent danger of exposure to emerging infectious diseases. Therefore, developing a technique for inhibitor discovery is essential for effective drug design. Herein,… read more here.
Keywords: sars cov; protease; halogenated baicalein; brominated baicalein ... See more keywords
Kinematic Vibrational Entropy Assessment and Analysis of SARS CoV-2 Main Protease
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00126
Abstract: The three-dimensional conformations of a protein influence its function and select for the ligands it can interact with. The total free energy change during protein-ligand complex formation includes enthalphic and entropic components, which together report… read more here.
Keywords: cov main; vibrational entropy; entropy; analysis ... See more keywords
Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.3c00105
Abstract: To combat mischievous coronavirus disease followed by continuous upgrading of therapeutic strategy against the antibody-resistant variants, the molecular mechanistic understanding of protein–drug interactions is a prerequisite in the context of target-specific rational drug development. Herein,… read more here.
Keywords: energy; cov main; main protease; mechanics ... See more keywords
Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.3c00344
Abstract: Nirmatrelvir is an orally available inhibitor of SARS-CoV-2 main protease (Mpro) and the main ingredient of Paxlovid, a drug approved by the U.S. Food and Drug Administration for high-risk COVID-19 patients. Recently, a rare natural… read more here.
Keywords: h172y mutation; cov main; main protease; mutation ... See more keywords
Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.1c02214
Abstract: The SARS-CoV-2 main protease (Mpro) is a medicinal chemistry target for COVID-19 treatment. Given the clinical efficacy of β-lactams as inhibitors of bacterial nucleophilic enzymes, they are of interest as inhibitors of viral nucleophilic serine… read more here.
Keywords: penicillin derivatives; chemistry; reaction nucleophilic; cov main ... See more keywords
Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.2c01627
Abstract: Nirmatrelvir (PF-07321332) is a nitrile-bearing small-molecule inhibitor that, in combination with ritonavir, is used to treat infections by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2). Nirmatrelvir interrupts the viral life cycle by inhibiting the SARS-CoV-2 main… read more here.
Keywords: nucleophilic cysteine; cov main; main protease; alkyne derivatives ... See more keywords
Evaluation of SARS-CoV-2 Main Protease Inhibitors Using a Novel Cell-Based Assay
Sign Up to like & getrecommendations! Published in 2022 at "ACS Central Science"
DOI: 10.1021/acscentsci.1c00910
Abstract: As an essential enzyme of SARS-CoV-2, main protease (MPro) triggers acute toxicity to its human cell host, an effect that can be alleviated by an MPro inhibitor. Using this toxicity alleviation, we developed an effective… read more here.
Keywords: sars cov; potency; cell; cov main ... See more keywords