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

Abstract

Graphical abstract

Crystal structure from laboratory X-ray powder diffraction data, DFT-D calculations, Hirshfeld surface analysis, and energy frameworks of a new polymorph of 1-benzothiophene-2-carboxylic acid

“…For BTCA-Form I, as expected, the calculations are affected by the disordered nature of the structure involving the S, C, and H atoms of the thiophene ring. As reported by Sagaama and Issaoui (2020), the H/H interactions in BTCA-Form I considering the disordered structure contribute 41.8%. Our calculation for the major disorder component results in a 29.9% contribution, which is higher than for BTCA-Form II (23.9%).…”

“…Fingerprint plots (Turner et al, 2017) representing d e /d i interactions were calculated for BTCA-Form II, for the major component of BTCA-Form I, and for BFCA. They were compared with the results reported for the disordered structure of BTCA-Form I (Sagaama and Issaoui, 2020). The interactions with more than 5% contribution for BTCA-Form II and BFCA are shown in Figures 10 and 11, respectively.…”

“…Energy frameworks for the two structures were also calculated with CrystalExplorer17 (Turner et al, 2017). After a recent publication (Sagaama and Issaoui, 2020), in which Hirshfeld surface analysis and fingerprint plots were reported, based on the data of a partially disordered crystal structure of 1-benzothiophene-2-carboxylic acid deposited in the Cambridge Crystallographic Data Centre, CCDC, energy frameworks were also calculated for this crystal structure.…”

“…A recent publication (Sagaama and Issaoui, 2020) contains a computational study on molecular geometry, vibrational, and electronic properties of the monomeric and dimeric structures of 1-benzothiophene-2-carboxylic acid carried out using DFT. In this publication, there is a mention of a crystal structure of BTCA that was reported to the Cambridge Crystallographic Data Centre (CCDC).…”

5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

“…In view of the therapeutic properties of quinoleine derivatives, the investigation of their molecular geometric structure, spectroscopic and electronic properties are fundamental to know the influence of different groups on structures in order to discover the relationship of these groups with their biological properties. In this context, DFT calculations have become a tool very reliable in predicting properties of molecules with great precision [19] , [20] , [21] , [22] , [23] , [24] , [25] .…”