Prediction and Comparison of Drug likeliness properties of Primaquine and its structural analogues using In-Silico ADME and Toxicity Prediction Tools

Authors: Tanwar OP, Saha R, Marella A, Alam MM, Akhter M, Dua VK
Publication: J Adv Bioinf Appl Res
Keywords: antimalarial, drug likeness, malaria, plasmodium yoelli, primaquine (PQ), QikProp
Software: ADMET Predictor®

Abstract

Five primaquine (PQ) analogues have been isolated by peroxydisulfate oxidation and were tested for antimalarial activity against Plasmodium yoelli infected mice. To develop them as promising antimalarial agents in-silico drug likeness studies were carried out. The analogue 6-Methoxy-5,8-di-(4-amino-1-methylbutyl-amino)-quinoline [P1] was found to be promising antimalarial agent as it was found nontoxic in in-silico studies and obeys all druglikeness rules.The drug likeliness properties of primaquine analogues were determined using various in-silico tools likeADMETPredictor™, QikProp, Molinspiration and Osiris drug like property calculators. Each in-silico study supported the drugability of analogue P1. Result of in-silico studies shows that analogue P1 is safer and can be a drug of choice for radical cure of malaria infection.