Spectroscopic, quantum mechanical, electronic excitation properties (Ethanol solvent), DFT investigations and molecular docking analysis of an anti-cancer drug Bendamustine was written by Ramana, P. Venkata;Sundius, Tom;Muthu, S.;Mouli, K. Chandra;Krishna, Y. Rama;Prasad, K. Venkata;Devi, R. Niranjana;Irfan, Ahmad;Santhamma, C.. And the article was included in Journal of Molecular Structure in 2022.HPLC of Formula: 16506-27-7 The following contents are mentioned in the article:
In this investigation, optimization geometry of the mol., FT-IR, FT-Raman, and UV-Vis spectra, vibrational frequencies, assigning of suitable vibrational modes of Bendamustine (an anti-cancer drug) were summarised on the grounds of distribution of potential energy. Spectroscopic investigations are attempted by employing DFT/B3LYP with 6-311++G (d, p) level. The output of the computations was implemented to model the spectra of the Bendamustine, which agrees well with the recorded spectra. The TDFT had been utilized to compute the strengths of oscillators. To ascertain the transfer of charge inside the mol. HOMO and LUMO analytics have been utilized. The NBO investigation has been employed to verify the stability of the mol. by observing internal charge transfer, hyperconjugation, and energy of stabilization. Mol. electrostatic potential and Mulliken’s charges were thoroughly studied by using DFT methods. The NLO characteristics of the title drug mol. were investigated with B3LYP and HF basis functionals. The reactive sites and reactivity of the title drug mol. have been extensively studied with help of condensed Fukui functions and global descriptors. The mol. docking investigations of the title drug mol. were executed with the DNA binding protein of Cellular Tumor Antigen P53. This study involved multiple reactions and reactants, such as 4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid (cas: 16506-27-7HPLC of Formula: 16506-27-7).
4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid (cas: 16506-27-7) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).HPLC of Formula: 16506-27-7
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem