title: 2-[(1H-benzimidazol-2-ylmethyl)-amino]-benzoic acid methyl ester: crystal structure, DFT calculations and biological activity evaluation.
abstract: In the present study, structural properties of 2-[(1H-benzimidazol-2-ylmethyl)-amino]-benzoic acid methyl ester have been studied extensively by spectral methods and X-ray crystallography. Quantum mechanical calculations of energies, geometries, vibrational wavenumbers, NMR and electronic transitions were carried out by DFT using B3LYP functional combined with 6-31G(d) basis set. Natural bond orbitals (NBO) analysis and frontier molecular orbitals were performed at the same level of theory. DFT calculations showed good agreement between the theoretical and experimental values of optimized and X-ray structure as well as between the vibrational and NMR spectroscopy. The title compound was screened for its antibacterial activity referring to Tetracycline as standard antibacterial agent.
authors.affiliation: Chemistry Department, Faculty of Science, Cairo University, Gamaa Street, Giza 12613, Egypt. noureta2002@yahoo.com
authors.forename: Nour T
authors.initials: NT
authors.lastname: Abdel Ghani
authors.forename: Ahmed M
authors.initials: AM
authors.lastname: Mansour
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry / Q000494:pharmacology; D001562:Benzimidazoles / Q000737:chemistry* / Q000494:pharmacology*; D001565:Benzoates / Q000737:chemistry / Q000494:pharmacology; D019817:Benzoic Acid / Q000737:chemistry; D003460:Crystallization; D018360:Crystallography, X-Ray; D006090:Gram-Negative Bacteria / Q000187:drug effects / Q000254:growth & development; D008738:Methyl Ethers / Q000737:chemistry* / Q000494:pharmacology*; D008826:Microbial Sensitivity Tests; D008954:Models, Biological; D008956:Models, Chemical; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011789:Quantum Theory; D062367:ortho-Aminobenzoates / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: C569553:2-((1H-benzimidazol-2-ylmethyl)amino)benzoic acid methyl ester; D000890:Anti-Infective Agents; D001562:Benzimidazoles; D001565:Benzoates; D008738:Methyl Ethers; D062367:ortho-Aminobenzoates; D019817:Benzoic Acid