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Integrated bioinformatics–cheminformatics approach toward locating pseudo‐potential antiviral marine alkaloids against SARS‐CoV‐2‐Mpro

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1001/jama.2020.27124openalex-snapshot
Genetic Variants of SARS-CoV-2—What Do They Mean?
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Epigallocatechin gallate and theaflavin gallate interaction in SARS‐CoV ‐2 spike‐protein central channel with reference to the hydroxychloroquine interaction: Bioinformatics and molecular docking study
inferredcites →https://doi.org/10.1002/ddr.21762openalex-snapshot
Review of registered clinical trials for the treatment of COVID‐19
inferredcites →https://doi.org/10.1002/prot.26164openalex-snapshot
Repurposing of FDA ‐approved drugs against active site and potential allosteric drug‐binding sites of COVID ‐19 main protease
inferredcites →https://doi.org/10.1002/prot.26260openalex-snapshot
Crystal‐structures‐guided design of fragment‐based drugs for inhibiting the main protease of SARS‐CoV ‐2
inferredcites →https://doi.org/10.1002/prot.26341openalex-snapshot
Integrated bioinformatics–cheminformatics approach toward locating pseudo‐potential antiviral marine alkaloids against SARS‐CoV‐2‐Mpro
inferredcites →https://doi.org/10.1007/s00249-011-0700-9openalex-snapshot
Definition and testing of the GROMOS force-field versions 54A7 and 54B7
inferredcites →https://doi.org/10.1007/s00894-005-0065-zopenalex-snapshot
Computational approaches for modeling human intestinal absorption and permeability
inferredcites →https://doi.org/10.1007/s10482-015-0487-2openalex-snapshot
Anticancer compounds from cyanobacterium Lyngbya species: a review
inferredcites →https://doi.org/10.1016/0009-2614(93)89366-popenalex-snapshot
Estimation of absolute and relative entropies of macromolecules using the covariance matrix
inferredcites →https://doi.org/10.1016/j.addr.2015.03.014openalex-snapshot
Recent progresses in the exploration of machine learning methods as in-silico ADME prediction tools
inferredcites →https://doi.org/10.1016/j.addr.2016.05.007openalex-snapshot
BDDCS, the Rule of 5 and drugability
inferredcites →https://doi.org/10.1016/j.apsb.2020.06.002openalex-snapshot
Bioactive natural compounds against human coronaviruses: a review and perspective
inferredcites →https://doi.org/10.1016/j.biopha.2017.04.030openalex-snapshot
Antibacterial, antifungal and antimycobacterial compounds from cyanobacteria
inferredcites →https://doi.org/10.1016/j.biopha.2018.05.067openalex-snapshot
Nano strategies for berberine delivery, a natural alkaloid of Berberis
inferredcites →https://doi.org/10.1016/j.biopha.2020.111091openalex-snapshot
Marine-derived drugs: Recent advances in cancer therapy and immune signaling
inferredcites →https://doi.org/10.1016/j.biopha.2021.111518openalex-snapshot
Potential therapeutic agents to COVID-19: An update review on antiviral therapy, immunotherapy, and cell therapy
inferredcites →https://doi.org/10.1016/j.bj.2020.12.002openalex-snapshot
Phytochemicals against SARS-CoV as potential drug leads
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Physiology of Intestinal Absorption and Secretion
inferredcites →https://doi.org/10.1016/j.ddtec.2004.11.007openalex-snapshot
Lead- and drug-like compounds: the rule-of-five revolution
inferredcites →https://doi.org/10.1016/j.ejmech.2021.113294openalex-snapshot
Protease targeted COVID-19 drug discovery: What we have learned from the past SARS-CoV inhibitors?
inferredcites →https://doi.org/10.1016/j.jmb.2020.11.024openalex-snapshot
Structural insights into SARS-CoV-2 proteins
inferredcites →https://doi.org/10.1016/j.tips.2019.06.004openalex-snapshot
Advancing Drug Discovery via Artificial Intelligence
inferredcites →https://doi.org/10.1016/j.tips.2019.07.013openalex-snapshot
Advancing Drug Discovery via Artificial Intelligence
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A novel coronavirus outbreak of global health concern
inferredcites →https://doi.org/10.1016/s2213-2600(21)00005-9openalex-snapshot
New variant of SARS-CoV-2 in UK causes surge of COVID-19
inferredcites →https://doi.org/10.1021/acs.chemrev.9b00063openalex-snapshot
Comprehensive Structure–Activity Relationship Studies of Macrocyclic Natural Products Enabled by Their Total Syntheses
inferredcites →https://doi.org/10.1021/acs.jcim.1c00159openalex-snapshot
Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro
inferredcites →https://doi.org/10.1021/ma00137a013openalex-snapshot
Evaluation of the configurational entropy for proteins: application to molecular dynamics simulations of an α-helix
inferredcites →https://doi.org/10.1038/nchembio.2308openalex-snapshot
Accelerating the semisynthesis of alkaloid-based drugs through metabolic engineering
inferredcites →https://doi.org/10.1038/s41598-020-63913-9openalex-snapshot
Computer-aided synthesis of dapsone-phytochemical conjugates against dapsone-resistant Mycobacterium leprae
inferredcites →https://doi.org/10.1039/c9nr10638copenalex-snapshot
An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein–ligand binding affinity
inferredcites →https://doi.org/10.1039/d0md00025fopenalex-snapshot
Discovery, SAR study and ADME properties of methyl 4-amino-3-cyano-1-(2-benzyloxyphenyl)-1 H -pyrazole-5-carboxylate as an HIV-1 replication inhibitor
inferredcites →https://doi.org/10.1063/1.1309534openalex-snapshot
Absolute entropies from molecular dynamics simulation trajectories
inferredcites →https://doi.org/10.1080/07391102.2021.1885495openalex-snapshot
Anti-HIV-drug and phyto-flavonoid combination against SARS-CoV-2: a molecular docking-simulation base assessment
inferredcites →https://doi.org/10.1080/10717544.2018.1431980openalex-snapshot
Developments in drug delivery of bioactive alkaloids derived from traditional Chinese medicine
inferredcites →https://doi.org/10.1080/17460441.2017.1264385openalex-snapshot
Drug discovery beyond the rule of 5 - Opportunities and challenges
inferredcites →https://doi.org/10.1093/bib/bbaa378openalex-snapshot
Identifying the natural polyphenol catechin as a multi-targeted agent against SARS-CoV-2 for the plausible therapy of COVID-19: an integrated computational approach
inferredcites →https://doi.org/10.1093/bib/bbaa382openalex-snapshot
Exploration of natural compounds with anti-SARS-CoV-2 activityviainhibition of SARS-CoV-2 Mpro
inferredcites →https://doi.org/10.1093/bib/bbaa422openalex-snapshot
Ligand-based approach for predicting drug targets and for virtual screening against COVID-19
inferredcites →https://doi.org/10.1093/toxsci/56.1.8openalex-snapshot
The Practice of Structure Activity Relationships (SAR) in Toxicology
inferredcites →https://doi.org/10.1111/cbdd.13685openalex-snapshot
Isoniazid–phytochemical conjugation: A new approach for potent and less toxic anti‐TB drug development
inferredcites →https://doi.org/10.1126/science.abb3405openalex-snapshot
Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
inferredcites →https://doi.org/10.2147/ijn.s213229openalex-snapshot
Pharmacokinetic studies of nanoparticles as a delivery system for conventional drugs and herb-derived compounds for cancer therapy: a systematic review
inferredcites →https://doi.org/10.3389/fmicb.2016.01295openalex-snapshot
New Dimensions of Research on Actinomycetes: Quest for Next Generation Antibiotics
inferredcites →https://doi.org/10.3389/fmicb.2020.596374openalex-snapshot
Can Algal Derived Bioactive Metabolites Serve as Potential Therapeutics for the Treatment of SARS-CoV-2 Like Viral Infection?
inferredcites →https://doi.org/10.3389/fphar.2020.561334openalex-snapshot
Anti-SARS-CoV Natural Products With the Potential to Inhibit SARS-CoV-2 (COVID-19)
inferredcites →https://doi.org/10.3390/biomedicines9111505openalex-snapshot
Potential of Marine Terpenoids against SARS-CoV-2: An In Silico Drug Development Approach
inferredcites →https://doi.org/10.3390/ijms21113922openalex-snapshot
Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations
inferredcites →https://doi.org/10.3390/molecules23071820openalex-snapshot
Theoretical Prediction of the Complex P-Glycoprotein Substrate Efflux Based on the Novel Hierarchical Support Vector Regression Scheme
inferredcites →https://doi.org/10.3390/pharmaceutics11080411openalex-snapshot
Intestinal Permeability and Drug Absorption: Predictive Experimental, Computational and In Vivo Approaches
inferredcites →https://doi.org/10.3390/pharmaceutics13030302openalex-snapshot
Drug Repurposing in the COVID-19 Era: Insights from Case Studies Showing Pharmaceutical Peculiarities
inferredcites →https://doi.org/10.3390/toxins11110656openalex-snapshot
The Biological Activity of Natural Alkaloids against Herbivores, Cancerous Cells and Pathogens
inferredcites →https://doi.org/10.4014/jmb.2003.03011openalex-snapshot
Current Status of Epidemiology, Diagnosis, Therapeutics, and Vaccines for Novel Coronavirus Disease 2019 (COVID-19)
inferredcites →https://doi.org/10.4137/dti.s12519openalex-snapshot
P-glycoprotein Inhibition for Optimal Drug Delivery

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/cbdv.202200267openalex-snapshot
Combined Bioinformatics and Combinatorial Chemistry Tools to Locate Drug‐Able Anti‐TB Phytochemicals: A Cost‐Effective Platform for Natural Product‐Based Drug Discovery
inferred← citeshttps://doi.org/10.1002/cbdv.202403374openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cbdv.202500662openalex-snapshot
Anti‐Inflammatory and Immunomodulatory Phytochemicals for Management of Oral Lichen Planus: A Multi‐Omics System Biology and Experimental Assessment
inferred← citeshttps://doi.org/10.1002/ddr.70131openalex-snapshot
Target‐Specific Potency and Drug‐Ability Profile of Flavonoids Against Lung Cancer: An Integrative Multi‐Omics Approach for Lead Identification
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inferred← citeshttps://doi.org/10.1016/j.steroids.2025.109601openalex-snapshot
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From structure to function: conformational dynamics and differential binding of substrates in tri18 acyltransferase during harzianum A biosynthesis
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