Gene/Protein Disease Symptom Drug Enzyme Compound
Pivot Concepts:   Target Concepts:
Query: EC:3.4.24.B1 (angiotensin-converting enzyme 2)
 1,025 document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)

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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PMID:In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19. 3273 28

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) appeared in 2019 and is the causative agent of the new pandemic viral disease COVID-19. The outbreak of COVID-19 infection is affecting the entire world, thus many researchers and scientists are desperately looking for suitable vaccines and treatment options. Indeed, researches to find potential inhibitors of SARS-CoV-2 are mainly focussed on targeting virus-host interactions or inhibiting viral assembly. Additionally, drugs and other therapeutic agents that modulate broad-spectrum host innate immune responses or interfere with signalling pathways involved in viral replication are important. These drugs may be capable of engaging host receptors or proteases utilised for viral entry or may impact the endocytosis pathway. 3CLpro (3-chymotrypsin-like protease), PLpro (papain-like protease), RdRp (RNA-dependent RNA polymerase), S protein (viral spike glycoprotein), TMPRSS2 (transmembrane protease serine 2), ACE2 (angiotensin-converting enzyme 2), and AT2 (angiotensin AT2 receptor) are important targets. With no approved therapies, this pandemic illustrates the urgent need for safe and broad-spectrum antiviral agents and strategies against SARS-CoV-2 and future pathogenic viruses. In this review, we discussed about the recent trends and important challenges regarding the potential inhibitors, antiviral drugs and nanomaterials screened against SARS-CoV-2.
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PMID:Potential inhibitors of SARS-CoV-2: recent advances. 3321 Sep 53