We developed a Monte-Carlo method based QSAR model to predict urease inhibiting potency of molecules using SMILES and GRAPH descriptors on an existing diverse database of urease inhibitors. The QSAR model satisfies all the statistical parameters required for acceptance as a good model. The model is applied to identify urease inhibitors among the wide range of compounds in the phytochemical database, NPACT, as a test case. We combine the ligand-based and structure-based drug discovery methods to improve the accuracy of the prediction. The method predicts pIC50 and estimates docking score of compounds in the database. The method may be applied to any other database or compounds designed in silico to discover novel drugs targeting urease. File list (6) download file view on ChemRxiv Manuscript_Smiles_2020Modified.pdf (2.46 MiB) download file view on ChemRxiv Fig.S1_Ligand_Interaction.pdf (818.05 KiB) download file view on ChemRxiv Fig.S2_Ligand_Inophyllum.pdf (379.61 KiB) download file view on ChemRxiv Data Sheet S1-UreaseInhDB436pic50.txt (31.44 KiB) download file view on ChemRxiv TableS1_FinallyAceeptedFAF.xls (46.00 KiB) download file view on ChemRxiv TableS2_qed_table.xls (38.50 KiB) Monte-Carlo method based QSAR model to discover phytochemical urease inhibitors using SMILES and GRAPH descriptors.
<div>COVID19 has compelled the scientific community to search for an effective drug that can
cure; a vaccine or an immunity booster that can prevent the disease. As of now, it is tough to
discover a new drug and vaccine discovery is even tougher. Drug repurposing is a shortcut to
drug discovery for COVID19. Even this has been proved unsatisfactory. Symptomatic
treatment and immunity boosters are only alternatives left. Holy Tulsi (Ocimum sanctum) has
been known as an ancient remedy for cure of common cold and respiratory ailment in India
vis-a-vis also has been prescribed as one of the recommended ingredients in the immunity
booster preparations. The ethanolic extract of aerial parts of Tulsi is reported to contain
flavonoids and polyphenolic acids, which are also reported earlier to have anti-viral
properties experimentally. Therefore, we undertake the in silico analysis of the
phytochemicals as inhibitors of main protease of SARS-CoV-2 virus. The result suggests that
the flavonoids and polyphenolic compounds of Tulsi, especially luteolin-7-O-glucuronide and
chlorogenic acid may covalently bind to the active residue Cys145 of main protease and
irreversibly inhibit the viral enzyme. Further experimental validations are required to
establish the theoretical findings. <br></div>
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