ArticleJournal of molecular structure2021
Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors.
Article in Journal of molecular structure, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 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
26 citing papers in PubMed, 65 citations in OpenAlex.
- Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis.Journal of molecular modeling · 2023Article
- Review
- In Silico Models for Anti-COVID-19 Drug Discovery: A Systematic Review.Advances in pharmacological and pharmaceutical sciences · 2023Review
- Progress on COVID-19 Chemotherapeutics Discovery and Novel Technology.Molecules (Basel, Switzerland) · 2022Review
- Developing New Treatments for COVID-19 through Dual-Action Antiviral/Anti-Inflammatory Small Molecules and Physiologically Based Pharmacokinetic Modeling.International journal of molecular sciences · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- COVID-19 and the Importance of Being Prepared: A Multidisciplinary Strategy for the Discovery of Antivirals to Combat Pandemics.Biomedicines · 2022Article
- A multilevel approach for screening natural compounds as an antiviral agent for COVID-19.Computational biology and chemistry · 2022Article
- Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2022Review
- Molecular recognition and binding of CcrA from Bacteroides fragilis with cefotaxime and ceftazidime by fluorescence spectra and molecular docking.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2022Article
- Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery.Molecular diversity · 2022Article
- Naturally occurring anthraquinones as potential inhibitors of SARS-CoV-2 main protease: an integrated computational study.Biologia · 2022Article
- Chemical system biology approach to identify multi-targeting FDA inhibitors for treating COVID-19 and associated health complications.Journal of biomolecular structure & dynamics · 2022Article
- A Novel COVID-19-Related Drug Discovery Approach Based on Non-Equidimensional Data Clustering.Frontiers in pharmacology · 2022Article
- Synthesis, crystal structure, computational study and anti-virus effect of mixed ligand copper (II) complex with ONS donor Schiff base and 1, 10-phenanthroline.Journal of molecular structure · 2021Article
- Article
- Unmasking of crucial structural fragments for coronavirus protease inhibitors and its implications in COVID-19 drug discovery.Journal of molecular structure · 2021Article
- First structure-activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery.Molecular diversity · 2021Article
- Recent efforts for drug identification from phytochemicals against SARS-CoV-2: Exploration of the chemical space to identify druggable leads.Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association · 2021Article
- Characterization of Metal-Bound Benzimidazole Derivatives, Effects on Tumor Cells of Lung Cancer.Materials (Basel, Switzerland) · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
As the world struggles against current global pandemic of novel coronavirus disease (COVID-19), it is challenging to trigger drug discovery efforts to search broad-spectrum antiviral agents. Thus, there is a need of strong and sustainable global collaborative works especially in terms of new and existing data analysis and sharing which will join the dots of knowledge gap. Our present chemical-informatics based data analysis approach is an attempt of application of previous activity data of SARS-CoV main protease (Mpro) inhibitors to accelerate the search of present SARS-CoV-2 Mpro inhibitors. The study design was composed of three major aspects: (1) classification QSAR based data mining of diverse SARS-CoV Mpro inhibitors, (2) identification of favourable and/or unfavourable molecular features/fingerprints/substructures regulating the Mpro inhibitory properties, (3) data mining based prediction to validate recently reported virtual hits from natural origin against SARS-CoV-2 Mpro enzyme. Our Structural and physico-chemical interpretation (SPCI) analysis suggested that heterocyclic nucleus like diazole, furan and pyridine have clear positive contribution while, thiophen, thiazole and pyrimidine may exhibit negative contribution to the SARS-CoV Mpro inhibition. Several Monte Carlo optimization based QSAR models were developed and the best model was used for screening of some natural product hits from recent publications. The resulted
Indexed as
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.