Raja, G.; Venkatesh, G.; Al-Otaibi, Jamelah S.; Vennila, P.; Mary, Y. Sheena; Sixto-Lopez, Y. published the artcile< Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents>, HPLC of Formula: 17082-09-6, the main research area is cinnamoyl benzamide preparation antiovarian cancer mol docking dynamic simulation.
A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3-chloro-N-cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using Fourier-transform IR spectroscopy (FT-IR), NMR (NMR) and UV-visible spectroscopy. Theor. vibrational spectra, NMR and some electronic properties of CMB and CCMB have been calculated using D. Functional Theory (DFT), B3LYP functional with a 6-311G++ basis set. UV-Vis spectra obtained by Time-dependent-DFT/ polarizable continuum model (PCM) methods were also compared to exptl. reported spectra. In addition, the mol. electrostatic potential (MEP) and frontier MOs (FMOs) were calculated and discussed for the title compounds The present study examined the use of two mols. as matrix metalloproteinases (MMPs) inhibitors for the treatment of ovarian cancer. Mol. docking results show that both CCMB and CMB bind to MMP-2 with higher affinity (-8.50 and -8.35 kcal/mol) than MMP-1 (-8.24 and -8.07 kcal/mol). According to MD simulations, values of the solvent accessible surface area changed very little from the title mols. During the MD simulation, the number of H-bonds formed between CMB and CCMB towards targets was also determined
Journal of Molecular Structure published new progress about Antitumor agents. 17082-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H7ClO, HPLC of Formula: 17082-09-6.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics