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10.1016/j.compbiomed.2020.103936

http://scihub22266oqcxt.onion/10.1016/j.compbiomed.2020.103936
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suck abstract from ncbi


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pmid32738628      Comput+Biol+Med 2020 ; 124 (ä): 103936
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  • In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19 #MMPMID32738628
  • Vardhan S; Sahoo SK
  • Comput Biol Med 2020[Sep]; 124 (ä): 103936 PMID32738628show ga
  • 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.
  • |Angiotensin-Converting Enzyme 2[MESH]
  • |Antiviral Agents/chemistry/pharmacokinetics/*pharmacology[MESH]
  • |Betacoronavirus/*chemistry/*drug effects[MESH]
  • |Binding Sites[MESH]
  • |COVID-19[MESH]
  • |COVID-19 Drug Treatment[MESH]
  • |Computational Biology[MESH]
  • |Computer Simulation[MESH]
  • |Coronavirus Infections/*drug therapy/*virology[MESH]
  • |Coronavirus RNA-Dependent RNA Polymerase[MESH]
  • |Drug Evaluation, Preclinical[MESH]
  • |Host Microbial Interactions/drug effects[MESH]
  • |Humans[MESH]
  • |Limonins/chemistry/pharmacokinetics/*pharmacology[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Pandemics[MESH]
  • |Peptidyl-Dipeptidase A/chemistry/drug effects[MESH]
  • |Phytochemicals/chemistry/pharmacokinetics/pharmacology[MESH]
  • |Pneumonia, Viral/*drug therapy/*virology[MESH]
  • |RNA-Dependent RNA Polymerase/chemistry/drug effects[MESH]
  • |SARS-CoV-2[MESH]
  • |Spike Glycoprotein, Coronavirus/chemistry/drug effects[MESH]
  • |Triterpenes/chemistry/pharmacokinetics/*pharmacology[MESH]
  • |Viral Nonstructural Proteins/chemistry/drug effects[MESH]


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