ArticleComputers in biology and medicine2020
In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19.
Article in Computers in biology and medicine, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 98 papers, 4 of them syntheses that pooled it.
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98 citing papers in PubMed, 4 syntheses or guidelines pooled it, 237 citations in OpenAlex.
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- Potential ofBioMed research international · 2022Pooled it
- Chinese herbal medicine: Fighting SARS-CoV-2 infection on all fronts.Journal of ethnopharmacology · 2021Pooled it
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- Antibacterial Activity of a Novel Glycyrrhizic Acid-loaded Chitosan Composite NanogelCurrent drug delivery · 2026Article
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- Environmentally Friendly Synthesis of New Mono- and Bis-Pyrazole Derivatives; In Vitro Antimicrobial, Antifungal, and Antioxidant Activity; and In Silico Studies: DFT, ADMETox, and Molecular Docking.Pharmaceuticals (Basel, Switzerland) · 2025Article
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- Importance of Computer-aided Drug Design in Modern Pharmaceutical Research.Current drug discovery technologies · 2025Review
- Structure-guided drug repurposing and dynamics simulation reveal anti-viral candidates for Bourbon virus.In silico pharmacology · 2025Article
- Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach.Marine drugs · 2024Article
- Two novel compounds inhibit Flavivirus infectionJournal of virology · 2024Article
- A Natural Bioactive Peptide fromInternational journal of molecular sciences · 2024Article
- Sustainable methods for the carboxymethylation and methylation of ursolic acid with dimethyl carbonate under mild and acidic conditions.RSC advances · 2024Article
- Obacunone, a Promising Phytochemical Triterpenoid: Research Progress on Its Pharmacological Activity and Mechanism.Molecules (Basel, Switzerland) · 2024Review
38 more citing papers are in PubMed but not listed here.
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Virtual screening of phytochemicals was performed through molecular docking, simulations, in silico ADMET and drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published literature on medicinal importance, 154 phytochemicals with analogous structure from limonoids and triterpenoids were selected to search potential inhibitors for the five therapeutic protein targets of SARS-CoV-2, i.e., 3CLpro (main protease), PLpro (papain-like protease), SGp-RBD (spike glycoprotein-receptor binding domain), RdRp (RNA dependent RNA polymerase) and ACE2 (angiotensin-converting enzyme 2). The in silico computational results revealed that the phytochemicals such as glycyrrhizic acid, limonin, 7-deacetyl-7-benzoylgedunin, maslinic acid, corosolic acid, obacunone and ursolic acid were found to be effective against the target proteins of SARS-CoV-2. The protein-ligand interaction study revealed that these phytochemicals bind with the amino acid residues at the active site of the target proteins. Therefore, the core structure of these potential hits can be used for further lead optimization to design drugs for SARS-CoV-2. Also, the medicinal plants containing these phytochemicals like licorice, neem, tulsi, citrus and olives can be used to formulate suitable therapeutic approaches in traditional medicines.
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