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In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19.
Comput Biol Med. 2020 09; 124:103936.CB

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.

Authors+Show Affiliations

Department of Applied Chemistry, S.V. National Institute of Technology (SVNIT), Surat, 395007, Gujarat, India.Department of Applied Chemistry, S.V. National Institute of Technology (SVNIT), Surat, 395007, Gujarat, India. Electronic address: sks@chem.svnit.ac.in.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32738628

Citation

Vardhan, Seshu, and Suban K. Sahoo. "In Silico ADMET and Molecular Docking Study On Searching Potential Inhibitors From Limonoids and Triterpenoids for COVID-19." Computers in Biology and Medicine, vol. 124, 2020, p. 103936.
Vardhan S, Sahoo SK. In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19. Comput Biol Med. 2020;124:103936.
Vardhan, S., & Sahoo, S. K. (2020). In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19. Computers in Biology and Medicine, 124, 103936. https://doi.org/10.1016/j.compbiomed.2020.103936
Vardhan S, Sahoo SK. In Silico ADMET and Molecular Docking Study On Searching Potential Inhibitors From Limonoids and Triterpenoids for COVID-19. Comput Biol Med. 2020;124:103936. PubMed PMID: 32738628.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19. AU - Vardhan,Seshu, AU - Sahoo,Suban K, Y1 - 2020/07/28/ PY - 2020/05/22/received PY - 2020/07/26/revised PY - 2020/07/26/accepted PY - 2020/8/2/pubmed PY - 2020/9/25/medline PY - 2020/8/2/entrez KW - ADMET KW - COVID-19 KW - Coronavirus KW - Limonoids KW - Molecular docking KW - Triterpenoids SP - 103936 EP - 103936 JF - Computers in biology and medicine JO - Comput Biol Med VL - 124 N2 - 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. SN - 1879-0534 UR - https://www.unboundmedicine.com/medline/citation/32738628/In_silico_ADMET_and_molecular_docking_study_on_searching_potential_inhibitors_from_limonoids_and_triterpenoids_for_COVID_19_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0010-4825(20)30272-9 DB - PRIME DP - Unbound Medicine ER -