ArticleRSC advances2020
Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations.
Article in RSC advances, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 17 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
17 citing papers in PubMed.
- New protostane triterpenoids and their bioactivities from the fruits of Schinus terebinthifolius.Journal of natural medicines · 2025Article
- High-throughput virtual screening of potential inhibitors of GPR52 using docking and biased sampling method for Huntington's disease therapy.Molecular diversity · 2024Article
- Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations.Chemical physics · 2023Article
- Acetylcholinesterase Inhibitory Activities of Essential Oils from Vietnamese Traditional Medicinal Plants.Molecules (Basel, Switzerland) · 2022Article
- Anti-multiple myeloma potential of resynthesized belinostat derivatives: an experimental study on cytotoxic activity, drug combination, and docking studies.RSC advances · 2022Article
- 501Y.V2 spike protein resists the neutralizing antibody in atomistic simulations.Computational biology and chemistry · 2022Article
- Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 MRSC advances · 2022Article
- Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations.Royal Society open science · 2022Article
- Searching and designing potential inhibitors for SARS-CoV-2 Mpro from natural sources using atomistic and deep-learning calculations.RSC advances · 2021Article
- Potential inhibitors for SARS-CoV-2 Mpro from marine compounds.RSC advances · 2021Article
- Can Antiviral Activity of Licorice Help Fight COVID-19 Infection?Biomolecules · 2021Review
- Molecular design of anticancer drugs from marine fungi derivatives.RSC advances · 2021Article
- Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2.RSC advances · 2021Article
- Computational Determination of Potential Multiprotein Targeting Natural Compounds for Rational Drug Design Against SARS-COV-2.Molecules (Basel, Switzerland) · 2021Article
- Binding of inhibitors to the monomeric and dimeric SARS-CoV-2 Mpro.RSC advances · 2021Article
- Structure-Based Virtual Screening and Biochemical Validation to Discover a Potential Inhibitor of the SARS-CoV-2 Main Protease.ACS omega · 2020Article
- Assessing potential inhibitors of SARS-CoV-2 main protease from available drugs using free energy perturbation simulations.RSC advances · 2020Article
Corrections and comments
- Erratum issued
Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Originating for the first time in Wuhan, China, the outbreak of SARS-CoV-2 has caused a serious global health issue. An effective treatment for SARS-CoV-2 is still unavailable. Therefore, in this study, we have tried to predict a list of potential inhibitors for SARS-CoV-2 main protease (Mpro) using a combination of molecular docking and fast pulling of ligand (FPL) simulations. The approaches were initially validated over a set of eleven available inhibitors. Both Autodock Vina and FPL calculations produced consistent results with the experiments with correlation coefficients of
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.