1,2,3-Triazoles containing Thiazole-Piperazine Moieties: Synthesis, Biological Assessment and Molecular Docking

Abstract

A novel series of thiazole-triazole-piperazine multi hybrids was designed for antimicrobial activity and the synthetic method for this series has been developed by copper catalyzed 1,3-dipolar cycloaddition of thiazole-based azide with Boc-piperidine based alkyne in the presence of CuSO4 and sodium ascorbate. Boc deprotection followed by alkylation of piperidine moiety in hybrid derivatives was also carried out. All the target compounds were confirmed using FTIR, 1H NMR, 13C NMR and LC-MS spectral techniques. These compounds were screened for the antimicrobial activity against bacteria and fungi. The antimicrobial activities are also comparable to standard drugs ampicillin and clotrimazole. All the molecules showed good to moderate activity and supported by molecular docking studies and ADME prediction.

New Imidazo[4,5‐c]pyridine‐piperidine Hybrids as Potential Anti‐cancer Agents and In‐Silico Studies

“…Estrogen receptor alpha (ERα) stimulates lung cancer cells as well as endometrial, breast cancer and ovarian stromal cells, which all play a role in cell proliferation [35,36] . For this reason, we have chosen the crystal structure of estrogen receptor alpha (ERα) (PDB ID:3ERT) for molecular docking simulation [37,38] . All newly synthesized carboxamides, 9 a – 9 i and sulphonamides, 11 a – 11 h ligands were docked into the active site pocket of ERα.…”

“…[35,36] For this reason, we have chosen the crystal structure of estrogen receptor alpha (ERα) (PDB ID:3ERT) for molecular docking simulation. [37,38] All newly synthesized carboxamides, 9 a-9 i and sulphonamides, 11 a-11 h ligands were docked into the active site pocket of ERα. The docking protocol was validated by re-docking the cocrystallized ligand 4-hydroxytamoxyfen, presented a RMSD value of 1.022 Å and binding affinity value of À 8.9 kcal/mol.…”

An Overview of the Structure–Activity Relationship in Novel Antimicrobial Thiazoles Clubbed with Various Heterocycles (2017–2023)

“…Based on the structures found, it is possible to conclude that there were two types of scaffolds used: one in which the thiazole and 1,2,3-triazole rings are linked directly but with different linking positions ( a – b ) [ 52 , 53 ], and the other one in which the rings are clubbed through various linkers and variable linking positions ( c – e ) [ 54 , 55 , 56 , 57 ] ( Figure 30 ).…”

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

“…Molecular docking is a rapidly growing platform in Computer Aided Drug Discovery and Design (CADDD) [31] . Autodock Vina integrated PyRx is an open‐source virtual screening tool most widely used for in silco studies [32–36] …”

“…[31] Autodock Vina integrated PyRx is an open-source virtual screening tool most widely used for in silco studies. [32][33][34][35][36] However, additional attempts are still required to improve the remedial use of these drugs to complete healing of breast cancer. Moreover, Feng Gao and co-authors have elucidated that 1,2,3-triazole-containing compounds were working as good anti-lung cancer agents and clearly explained their mechanism in the treatment of lung cancer development as a novel antilung cancer agent with new technology with low toxicity and high efficacy.…”