ABSTRACT

Globally, cancer remains a mammoth burden as it mounts the second major cause of mortality. Heterogeneity of Cancer remains to be a daunting challenge and makes the oncological researcher to keep bustling under active investigation. There are several chemo drugs used in the treatment of cancer. Still oncologists seek a better and more effective drugs for enhanced therapy. The present in-silico study focuses on designing a new anti-cancer drug molecule. The designed drug was docked against the target protein, Ribonucleoside-diphosphate reductase large subunit 1 (RRM 1). Several Bio-informatics software were utilized to perform this investigation. In general, antioxidant molecules possess the cancer preventing as well as the cancer fighting properties. Few natural compounds with high antioxidant activity were opted and combined with the potential and existing drug, Gemcitabine. Cheminformatics software was employed to design four different drug molecules. In-silico pharmacokinetic study was performed. The bio-activity scores, molecular properties score and drug likeness was elucidated with Molinspiration. Both the designed drugs and existing drug were docked against the target protein. Compound 1 was found to exhibit the stable conformation with the highest affinity binding scores of -310.78Kcal/Mol. The existing drug shows the affinity binding score of -178.65 Kcal/Mol. On the other hand, all the four designed drugs exhibit good affinity binding scores when compared to the existing drug. Keywords: Cancer, Cheminformatics, Gemcitabine, PUFA and In-silico docking
Publication date: 01/04/2022

https://ijbpas.com/pdf/2022/April/MS_IJBPAS_2022_6192.pdf

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https://doi.org/10.31032/IJBPAS/2022/11.4.6192