Experimental and DFT studies on the molecular structure, spectroscopic properties, and molecular docking of 4-phenylpiperazine-1-ium dihydrogen phosphate

Design, molecular docking analysis of an anti-inflammatory drug, computational analysis and intermolecular interactions energy studies of 1-benzothiophene-2-carboxylic acid

“…Generally, the 13 C isotropic shifts of organic compounds are ranging from 10 to 200 ppm ( Kalinowski et al, 1988 ). For aromatic ring, the carbon NMR chemical shifts are lying in the region 115-150 ppm ( Noureddine et al, 2020 ). Then, 13 C NMR spectrum of compounds based on benzothiophene revealed signals corresponded to carbon atoms of thiophene ring at 127.34, 129.05, 136.85 and 143.40 ppm ( Amr et al, 2010b ).…”

Properties and Molecular docking of Antiviral to COVID-19 Chloroquine combining DFT calculations with SQMFF approach

“…Band Assignments 4000-2000 cm -1 region . In this region, typical bands corresponding to stretching modes of CH 2 , CH 3 , N-H and C-H groups of S(-) and R(+) forms of CQ are expected [42][43][44][45][46][47][51][52][53]76,77]. The observed weak band at 3461 cm -1 can be assigned to the N3-H30 stretching modes of both forms while the group of IR bands located between 3257 and 3025 cm -1 are attributed to aromatic C-H stretching modes of both fused rings.…”

“…All properties here predicted were compared with the corresponding reported for other antiviral agents [42][43][44][45][46][47]. Finally, the antiviral activity of CQ and its therapeutic capacity was evaluated against a set of COVID-19-related proteins using docking calculations because it is a very convenient tool for the examination of biological activity [48][49][50][51][52][53].…”

DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19

“…In this study, we evaluated the antiviral efficiency of two approved drugs which are chloroquine and chloroquine phosphate against the COVID-19 using molecular docking calculations. Docking is a technique of designing drug molecules via computer-aided by simulating the geometric of these molecules and their intermolecular forces ( Noureddine et al, 2020a , Noureddine et al, 2020b ). From this calculation, we can predict the different interactions between medications and targets which have an important role in the investigation of the mechanism of the effects of drugs.…”