In silico screening and molecular docking study of selected amaryllidaceae alkaloids as potential inhibitors of SARS-COV-2 RNA-Dependent RNA Polymerase (RDRP) / 6
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John Christian C. De Guzman.
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- 102 pp. 28 cm.
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Thesis: (Bachelor of Science in Chemistry) - Pamantasan ng Lungsod ng Maynila, 2022.
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ABSTRACT: The SARS-Cov-2 RNA dependent RNA polymerase (RdRp) is the viral protein responsible for magnifying the genetic material of SARS-CoV-2, the causative agent of COVID19. Current treatment options against SARS-CoV-2 include nucleoside analog inhibitors directly interfering with the polymerase action. The nucleoside analogs pose the risk of drug resistance in long-term use. An In Silico screening and molecular docking methodology is employed in this study to examine alkaloids from the Amaryllidaceae plant family as non-nucleoside analog inhibitors of the RdRp and possess good drug-like properties and toxicity. The study identifies crinasiatine, narciprimine, pseudolycorine, lycoricidine, narciclasine, and cis-dihydronarciclasine as hit compounds against the viral protein with binding energies of -7.7, -7.4, -7.3, -7-2, and -7.1 Kcal/mol respectively. Further ADMET screening of the six hit-compounds identified lycoricidine, narciclasine, and cis-dihydronarciclasine as lead compounds with the most potential for further drug development.