الفهرس 
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Abstract
On the other hand, attributes related to physicochemical, pharmacokinetic and pharmacodynamic properties have emerged as one of the crucial steps to appraise the effects or risks of drug candidates on human body. High-rate drug withdrawals escalate the pressure on pharmaceutical industry and regulators to improve preclinical safety trials. Since in-vitro and in-vivo screenings are costly and laborious, in-silico approach have been widely implemented to estimate these traits. Computational tools play a pivotal role in drug discovery programs, right starting from identification of hits to the optimization of the lead compounds and thereafter. Diverse computational methods and techniques are approachable which aids in sieving the candidate drug from other molecules on basis of various properties viz. drug likeness, physicochemical, pharmacodynamic, pharmacokinetic traits. Molecular docking is a computational method which is extremely useful and reasonably attested for forecasting putative affinities and binding modes of ligands with macromolecules. Furthermore, the speed and accuracy of molecular docking approach has enhanced and these methods now perform a noteworthy role in structure-based drug design. The newly synthesized hybrids were gauged by in-silico docking studies for acquiring an additional comprehension of the binding pattern of the target ligands with the cyclin-dependent kinase 2 (CDK2), whose overexpression causes dysfunction of cell cycle, which is thoroughly allied with hyperproliferation of cancer cells. Numerous evidences have been put forward in literature supporting the idea of aiming CDK2 to restrain cancer progression. The dysregulation of CDK2 is noticed in various categories of human tumors, thereby making it a promising drug target for anticancer therapy. CDK2 structure with Protein Data Bank (PDB) ID: 2R3I was recruited for docking and simulation screenings owing to its non-mutated monomeric form bearing a higher resolution (1.28 Å). The target triazole skeletons have been reported to be CDK2 inhibitors.