Synthesis, antimicrobial activity and molecular docking of novel benzimidazole conjugated 1,2,3-triazole analogues

Design, Synthesis, and Cytotoxicity of Some New Benzimidazole‐Piperazine Conjugate Analogues Against Human Breast Adenocarcinoma

“…Autodock Vina integrated PyRx tool was employed for docking simulations. [51,52] The crystal structure of Cyclin-dependent kinase 6 (CDK6) (PDB ID: 5L2S) [46] was retrieved from Protein Data Bank (www.rcsb.org). Initially, water molecules and heteroatoms of protein were removed and added polar hydrogens.…”

“…Autodock Vina integrated PyRx tool was employed for docking simulations [51,52] . The crystal structure of Cyclin‐dependent kinase 6 (CDK6) (PDB ID: 5L2S) [46] was retrieved from Protein Data Bank (http://www.rcsb.org/).…”

Design, Synthesis and Cytotoxicity of New Coumarin‐1,2,3‐triazole Derivatives: Evaluation of Anticancer Activity and Molecular Docking Studies

“…[39] As a reason we have chosen the crystal structure of MST3 (PDB ID: 4QMP) as in silico target. The novel coumarin -triazole hybrids were docked into the cavity of crystal structure of MST3 using Autodock Vina integrated PyRx virtual screening tool, [32,40,41] and presented the docking scores and binding interactions in Table 1. The docking results were validated by re-docking the co-crystalized ligand 5amino-3-{[4-(aminosulfonyl)phenyl]amino}-n-(2,6-difluorophenyl)-1h-1,2,4-triazole-1-carbothioamide (DKI), it produced an RMSD value of 1.025 Å and scored binding energy value of À 8.8 kcal/mole.…”

Design, synthesis, and cytotoxicity of ibuprofen-appended benzoxazole analogues against human breast adenocarcinoma

“…Heterocyclic molecules containing oxygen and nitrogen atoms have gained prominence due to their varied pharmacological activities. 23–25 Benzoxazole is one of the most important heterocyclic compounds that exhibit remarkable pharmacological activities 26 such as anticancer, 27 anthelmintic, 28 cyclooxygenase inhibitory, 29 antifungal, 30 antitubercular, 31 5HT3 receptor antagonists, 32 antiinflammatory, 33 analgesic 34 and cyclin-dependent kinase inhibitory, 35 5-lipoxygenase inhibitory, 36 melatonin receptor agonist, 37 antibacterial, 38 antiHIV, 39 anticonvulsant, 40 antiviral, 41 antiallergic, 42 cyclooxygenase 2 (COX-2) inhibitory, 43 antihyperglycemic, 44 dopamine D4 agonists, 43 herbicidal, 45 amyloidogenesis inhibitors, 46 rho kinase inhibitors, 47 and diarrhea-dependent irritable bowel syndrome property. 48 Other than biology, benzoxazoles have various applications such as fluorescent, 49 brighteners, 50 whitening agents, 51 ballistic materials, 52 and sensors.…”