Abstract
Experimental and theoretical investigations on the optimized geometrical structure, electronic and vibrational features of 2-[(1H-benzimidazol-1-yl)-methyl]benzoic acid are provided using the B3LYP/6-311++G(d,p) basis set. The Vibrational Energy Distribution Analysis (VEDA) program was used to perform the vibrational assignments and calculate the Potential Energy Distribution (PED). The acquired FT-IR and FT Raman data were used to complete the vibrational assignment and characterization of the compound fundamental modes. Theoretical and actual NMR chemical shifts were found to be quite similar. The UV-vis spectrum of 21HBMBA, as well as effects of solvents, have been investigated. The calculated HOMO and LUMO energies reveal that charge transfer happens within the molecule and MEP surface to be a chemically reactive area appropriate for drug action. Furthermore, a thorough examination of Non-Bonding Orbitals, excitation energies, AIM charges, Fukui functions and the Electron Localization Function (ELF) is carried out. The research is also expanded to compute first-order hyperpolarizability and forecast NLO characteristics. The details of the docking studies aided in the prediction of protein binding.
Highlights
One of the benzimidazole derivatives is 2-[(1H-benzimidazol-1-yl)-methyl]benzoic acid (21HBMBA)
Molecular docking experiments are used to find the interaction of ligand (21HBMBA) with a suitable protein downloaded from RSCPDB site; these proteins may be transferase, kinase, hydrolase, oxidoreductase, Hydrolase, lyase/dehydratase, or hydroxylase domains [20–24]
The amount of hydrogen bond acceptors (HBA), hydrogen bond donors (HBD), rotatable bonds, AlogP, PSA and molar refractivity are all key characteristics in determining the drug similarity properties of a compound
Summary
One of the benzimidazole derivatives is 2-[(1H-benzimidazol-1-yl)-methyl]benzoic acid (21HBMBA). Antimicrobial [5], anti-inflammatory [6], anticancer [7], antiparasitic [6], antiprotozoal agents [8], HIV [9], RNA [10] and human cytomegalovirus (HCMV) [11], are just a few of the viruses they may kill Derivatives, such as thiabendazole, cambendazole, parbendazole, mebendazole, albendazole and flubendazole are frequently used antihelminth drugs and used to treat gastrointestinal worm infections in humans and animals [12] (Figure 1). Our group reported the synthesis, crystal structure and Hirshfeld analysis of 2-[(1H-benzimidazol-1-yl)-methyl]benzoic acid (21HBMBA) recently [19]. According to a thorough review of the literature, there is yet to be a complete theoretical investigation of 21HBMBA This stimulates a comprehensive vibrational spectroscopic examination of the molecule in order to identify the fundamental bands in FTIR spectra in detail using the computed PED. Molecular docking experiments are used to find the interaction of ligand (21HBMBA) with a suitable protein downloaded from RSCPDB site; these proteins may be transferase, kinase, hydrolase, oxidoreductase, Hydrolase, lyase/dehydratase, or hydroxylase domains [20–24]
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