Spectroscopic analysis (FT-IR, FT-Raman and NMR) and molecular docking study of ethyl 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-acetate

Influence of Phenethyl Acetate and Naphthalene Addition before and after Pyrolysis on the Quantitative Analysis of Bio-Oil

“…With naphthalene and phenethyl acetate, two and seven additional infrared spectra peaks were Figure 1b shows the FTIR results of phenethyl acetate and naphthalene at the temperatures corresponding to the peak point for the fastest weight loss rate. For phenethyl acetate, the three infrared spectra peaks with the strongest signal in turn corresponded to the C-H in-plane bending vibration (wavenumber 1041 cm −1 ), ester C-O-C stretching vibration (wavenumber 1234 cm −1 ), and ester C=O stretching vibration (wavenumber 1767 cm −1 ) on the benzene ring, which was consistent with what was reported in the literature [20]. For naphthalene, two significant signal peaks which consisted of the in-plane bending vibration of C-H (wavenumber 783 cm −1 ) and C-H stretching vibration (wavenumber 3066 cm −1 ) were the same as reported functional groups' according to research [21].…”

Synthesis, crystal structure analysis, spectral investigations, DFT computations and molecular dynamics and docking study of 4-benzyl-5-oxomorpholine-3-carbamide, a potential bioactive agent

“…Thus we choose pyrrole inhibitor as a target for docking simulation. High resolution crystal structure of pyrrole inhibitor was downloaded from the RCSB protein data bank website with PDB ID: 4A4L and the molecular docking calculations were performed on Auto Dock-Vina software [95] and as reported in literature [96]. The docking protocol predicted the same conformation as was present in the crystal structure with RMSD M A N U S C R I P T…”

Remarkable Conversion of 2-Thioxo-2,3-dihydroquinazolin-4(1H)-ones into the Corresponding Quinazoline-2,4(1H,3H)-diones: Spectroscopic Analysis and X-Ray Crystallography

“…Moreover, quinazolinones, such as quinazolin-2,4-diones, and their corresponding 2-thioxo-quinazolin-4-ones undergo several biological activities, such as carbonic anhydrase [28][29][30][31], COX-1/2 [32,33], tyrosine kinase inhibitions [34], and antitumor activity [35][36][37][38][39][40][41]. Due to the biological importance of quinazolin-2,4-diones and 2-thioxo-quinazolin-4-ones, their molecular structures are studied by spectroscopic and theoretical methods [42][43][44][45][46]. Moreover, urea molecule, which constitutes quinazolin-2,4dione, was extensively studied experimentally and theoretically [47][48][49][50][51][52][53][54][55].…”