Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics
- BiologyInternational journal of molecular sciences
The role of computer-aided drug discovery techniques, especially those that fall in the structure-based drug design (SBDD) category, in facing present and future pandemics are analyzed and discussed by showcasing several successful examples of drug discovery campaigns where commonly used methods have been employed in the rational design of effective therapeutic entities against COVID-19.
Use of Antiviral Agents and other Therapies for COVID-19
- BiologySeminars in Respiratory and Critical Care Medicine
A review of the development of new small molecule antiviral therapeutics has taken years to produce the first approved drugs specifically targeting severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2), with the intervening years filled with attempts to repurpose existing drugs and the developmentof biological therapeutics.
Toward more potent imidazopyridine inhibitors of Candida albicans Bdf1: Modeling the role of structural waters in selective ligand binding
- Biology, ChemistryJ. Comput. Chem.
Molecular dynamics simulations now reveal that one water molecule is less tightly bound to BD2 than to BD1, explaining the site selectivity of 1.
Recent Drug Development and Medicinal Chemistry Approaches for the Treatment of SARS‐CoV‐2 and Covid‐19
- Biology, ChemistryChemMedChem
This review focuses on recent drug design and medicinal chemistry efforts in small molecule drug discovery, including the development of nirmatrelvir that targets viral protein synthesis and remdesivir and molnupiravir that target viral RdRp.
Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease
- Biology, ChemistryScientific Reports
Crystallographic evidence is provided that three clinically approved anti hepatitis C virus drugs and two other drug-like compounds covalently bind to the Mpro Cys145 catalytic residue in the active site, which can provide additional insight for the design of new antiviral inhibitors for SARS-CoV-2 using these drugs as lead compounds.
Paxlovid: Mechanism of Action, Synthesis, and In Silico Study
- Chemistry, BiologyBioMed research international
In this work, the discovery and description of PF-07321332, a major bioavailable oral SARS-CoV-2 protease inhibitor with in vitro human coronavirus antiviral activity, and excellent selection of…
Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach
- Chemistry, BiologyStructural Chemistry
The retrosynthesis of the proposed drug compounds in this study and the evaluation of their bioactivity in vitro and in vivo may be interesting for designing and discovering a new drug effective against COVID-19.
Design, Synthesis and Evaluation of Fused Bicyclo[2.2.2]octene as a Potential Core Scaffold for the Non-Covalent Inhibitors of SARS-CoV-2 3CLpro Main Protease
- Biology, ChemistryPharmaceuticals
The fused bicyclo[2.2. 2.2]octenes can be used as a new potential starting point in the development of non-covalent SARS-CoV-2 3CLpro protease inhibitors and the study substantiates the potential of this versatile scaffold for theDevelopment of biologically active molecules.
Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor
- Chemistry, BiologyACS pharmacology & translational science
The results help explain the strength of this new non-covalent scaffold for Mpro inhibition and inform lead optimization efforts for this series, while demonstrating the effectiveness of a high-throughput computational approach to expanding a pharmacophore library.