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Published on:January 2017
Indian Journal of Pharmaceutical Education and Research, 2017; 51(1):110-115
Original Article | doi:10.5530/ijper.51.1.15

Molecular Docking studies and in-silico ADMET Screening of Some novel Oxazine substituted 9-Anilinoacridines as Topoisomerase II Inhibitors


Authors and affiliation (s):

Rajagopal Kalirajan*, Sundaram Sankar, Selvaraj Jubie, Byran Gowramma

Department of Pharmaceutical Chemistry, JSS College of Pharmacy, Constituent college, JSS University, Mysore INDIA.

Abstract:

Introduction: In general, 9-aminoacridine derivatives are inhibiting DNA topoisomerase II (topoII) because of their strong activity due to the ability of acridine nucleus to intercalate into DNA base pair. To get insight of the intermolecular interactions, the molecular docking studies are performed at active site of topoisomerase II. Aim: In this study, an attempt is made for identification of potential ligands from oxazine substituted 9-anilino acridines targeted against topoisomerase-II (1ZXM) using molecular modelling and docking studies by using Schrodinger suit-2012 Maestro 9.3 version. Insilco ADMET screening also performed by qikprop module of Schrodinger suit. Results: The relative binding affinity of the designed compounds towards topoisomerase-II (1ZXM) was selected on the basis of docking score, GLIDE score and interaction patterns. Several compounds showed strong hydrogen bonding interactions with amino acid residues and their hydrophobic interactions and other parameters could also explain their potency to inhibit topoisomerase-II (1ZXM). The oxazine substituted 9-anilino acridine derivatives 1a- 1k have good binding affinity with Glide score in the range of -5.7 to -8.06 when compared with the standard ledacrine (-5.24). The ADMET screening of the designed compounds have almost all the properties of the compounds are within the recommended values. Conclusion: Hence, this study provides evidence for consideration of valuable ligands in oxazine substituted 9-anilino acridine derivatives as potential topoisomerase-II inhibitor and further in vitro and in vivo investigations may prove its therapeutic potential.

 Key words: Topoisomerase-II, Acridine, Oxazine, Antitumour, Docking studies, Insilico ADMET screening.

 

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The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.

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