ArticleInternational journal of molecular sciences2021
Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations.
Article in International journal of molecular sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 28 papers, 1 of them a synthesis that pooled it.
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Who cites it
28 citing papers in PubMed, 1 synthesis or guideline pooled it.
- The Antiviral Potential ofMolecules (Basel, Switzerland) · 2024Pooled it
- Disclosing New Insights on Pyrazolo[3,4-Journal of microbiology and biotechnology · 2025Article
- Biocontrol potential of Pseudomonas fluorescens: Phenazine mediated antifungal activity against phytopathogens.Molecular biology reports · 2025Article
- Synthesis of Novel Thiazole/Thiadiazole Conjugates of Fluoroquinolones as Potent Antibacterial and Antimycobacterial Agents.Chemical biology & drug design · 2025Article
- Reprofiling lamivudine as an antibiofilm and anti-pathogenic agent against Pseudomonas aeruginosa.AMB Express · 2025Article
- Exploring Type II Diabetes Inhibitors from Genus Daphne Plant-species: An Integrated Computational Study.Combinatorial chemistry & high throughput screening · 2025Article
- Investigating the anti-osteosarcoma effects of Patchouli alcohol through protein network mapping and in vitro experiments.PloS one · 2025Article
- Synthesis, Characterization, andMedicinal chemistry (Shariqah (United Arab Emirates)) · 2025Article
- New class of thio/semicarbazide-based benzyloxy derivatives as selective class of monoamine oxidase-B inhibitors.Scientific reports · 2024Article
- Exploring pathogenic SNPs and estrogen receptor alpha interactions in breast cancer: AnHeliyon · 2024Article
- A Comprehensive Study to Unleash the Putative Inhibitors of Serotype2 of Dengue Virus: Insights from an In Silico Structure-Based Drug Discovery.Molecular biotechnology · 2024Article
- Anti-inflammatory mechanism of the non-volatile ingredients originated from Guanghuoxiang () based on high performance liquid chromatography-heated electron spray ionization-high resolution mass spectroscope and cell metabolomics.Journal of traditional Chinese medicine = Chung i tsa chih ying wen pan · 2024Article
- Isatin-based benzyloxybenzene derivatives as monoamine oxidase inhibitors with neuroprotective effect targeting neurogenerative disease treatment.RSC advances · 2023Article
- Synthesis, Antifungal Activities, Molecular Docking and Molecular Dynamic Studies of Novel Quinoxaline-Triazole Compounds.ACS omega · 2023Article
- The Therapeutic Value of Solanum Steroidal (Glyco)Alkaloids: A 10-Year Comprehensive Review.Molecules (Basel, Switzerland) · 2023Review
- Identification of Potent hDHODH Inhibitors for Lung Cancer via Virtual Screening of a Rationally Designed Small Combinatorial Library.ACS omega · 2023Article
- Potential herb‒drug interactions between anti-COVID-19 drugs and traditional Chinese medicine.Acta pharmaceutica Sinica. B · 2023Review
- Isoflavonoid and Furanochromone Natural Products as Potential DNA Gyrase Inhibitors: Computational, Spectral, and Antimycobacterial Studies.ACS omega · 2023Article
- Isomers of the Tomato Glycoalkaloids α-Tomatine and Dehydrotomatine: Relationship to Health Benefits.Molecules (Basel, Switzerland) · 2023Article
- Plant-Derived Antioxidants for Management of COVID-19: A Comprehensive Review of Molecular Mechanisms.Tanaffos · 2023Review
Corrections and comments
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Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Considering the current dramatic and fatal situation due to the high spreading of SARS-CoV-2 infection, there is an urgent unmet medical need to identify novel and effective approaches for prevention and treatment of Coronavirus disease (COVID 19) by re-evaluating and repurposing of known drugs. For this, tomatidine and patchouli alcohol have been selected as potential drugs for combating the virus. The hit compounds were subsequently docked into the active site and molecular docking analyses revealed that both drugs can bind the active site of SARS-CoV-2 3CLpro, PLpro, NSP15, COX-2 and PLA2 targets with a number of important binding interactions. To further validate the interactions of promising compound tomatidine, Molecular dynamics study of 100 ns was carried out towards 3CLpro, NSP15 and COX-2. This indicated that the protein-ligand complex was stable throughout the simulation period, and minimal backbone fluctuations have ensued in the system. Post dynamic MM-GBSA analysis of molecular dynamics data showed promising mean binding free energy 47.4633 ± 9.28, 51.8064 ± 8.91 and 54.8918 ± 7.55 kcal/mol, respectively. Likewise, in silico ADMET studies of the selected ligands showed excellent pharmacokinetic properties with good absorption, bioavailability and devoid of toxicity. Therefore, patchouli alcohol and especially, tomatidine may provide prospect treatment options against SARS-CoV-2 infection by potentially inhibiting virus duplication though more research is guaranteed and secured.
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