RT Journal Article
T1 Study of the molecular architectures of 2-(4-Chlorophenyl)-5-(pyrrolidin-1-yl)-2H-1,2,3-triazole-4-carboxylic acid using yheir vibrational spectra, quantum chemical calculations and molecular docking with MMP-2 receptor
A1 Alcolea Palafox, Mauricio
A1 Belskaya, Nataliya P.
A1 Kostova, Irena P.
AB 1,2,3-triazole skeleton is a valuable building block for the discovery of new promising anticancer agents. In the present work, the molecular structure of the synthesized anticancer drug 2-(4-chlorophenyl)-5-(pyrrolidin-1-yl)-2H-1,2,3-triazole-4-carboxylic acid (1b) and its anionic form (2b) was characterized by means of the B3LYP, M06-2X and MP2 quantum chemical methods, optimizing their monomer, cyclic dimer and stacking forms using the Gaussian16 program package. The molecular structure was found to be slightly out of plane. The good agreement between the IR and Raman bands experimentally observed in the solid state with those calculated theoretically confirms the synthesized structures. All of the bands were accurately assigned according to functional calculations (DFT) in the monomer and dimer forms, together with the polynomic scaling equation procedure (PSE). Therefore, the effect of the substituents on the triazole ring and the effect of the chlorine atom on the molecular structure and on the vibrational spectra were evaluated through comparison with its non-substituted form. Through molecular docking calculations, it was evaluated as to how molecule 1b interacts with few amino acids of the MMP-2 metalloproteinase receptor, using Sybyl-X 2.0 software. Thus, the relevance of triazole scaffolds in established hydrogen bond-type interactions was demonstrated.
PB MDPI
SN 1999-4923
YR 2023
FD 2023-11-27
LK https://hdl.handle.net/20.500.14352/110762
UL https://hdl.handle.net/20.500.14352/110762
LA eng
NO Palafox, M.A.; Belskaya, N.P.; Kostova, I.P. Study of the Molecular Architectures of 2-(4-Chlorophenyl)-5-(pyrrolidin-1- yl)-2H-1,2,3-triazole-4-carboxylic Acid Using Their Vibrational Spectra, Quantum Chemical Calculations and Molecular Docking with MMP-2 Receptor. Pharmaceutics 2023, 15, 2686. https://doi.org/10.3390/pharmaceutics15122686
NO 2023 Descuento MDPI
NO European Commission
DS Docta Complutense
RD 18 abr 2025