Cocrystals of Ethenzamide With 2-Nitrobenzoic Acid - Conformational Analysis, MD Simulations And DFT Investigations
Keyword(s):
Abstract In crystal engineering and pharmaceutical chemistry, cocrystals have a wide range of applications. Ethenzamide (EA) is found to form cocrystal with 2-nitrobenzoic acid (NBA). Geometry properties like stability energy, charge distribution, bond length, electronic properties and thermodynamic characteristics have been analyzed. The C-H…O hydrogen bond involves C-H of EA and oxygen of NBA. Configuration with the angle, N3-C4-C5-C6 gives the lowest energy conformation. Partition coefficient value suggests that EA-NBA has pharmaceutics behavior. RMSD values show the simulation’s relative stability and the complexes, remained stable throughout.
2013 ◽
Vol 117
(36)
◽
pp. 10414-10429
◽
2020 ◽
Keyword(s):
2013 ◽
Vol 9
◽
pp. 1127-1134
◽
2019 ◽
Vol 217
◽
pp. 8-12
◽
Keyword(s):
2021 ◽
Vol 2057
(1)
◽
pp. 012118
2021 ◽
Vol 77
(11)
◽
Keyword(s):
2016 ◽
Vol 72
(2)
◽
pp. 128-132
◽