Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline …
Quinoxaline derivatives with the molecular formula [C 8 H 6 N 2] also named
benzopyrazines, which are a valuable class of heterocyclic compounds useful for their …
benzopyrazines, which are a valuable class of heterocyclic compounds useful for their …
Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin …
In this work, a novel crystal,(E)-4-(4-methylbenzyl)-6-styrylpyridazin-3 (2H)-one (E-BSP) was
synthesized via Knoevenagel condensation of benzaldehyde and (E)-6-(4-methoxystyryl)-4 …
synthesized via Knoevenagel condensation of benzaldehyde and (E)-6-(4-methoxystyryl)-4 …
An efficient synthesis of novel di-heterocyclic benzazole derivatives and evaluation of their antiproliferative activities
A series of unsymmetrical nine di-heterocyclic compounds of benzazole derivatives were
synthesized at one step via cyclization reaction. The compounds evaluated for in vitro …
synthesized at one step via cyclization reaction. The compounds evaluated for in vitro …
Synthesis, molecular structure, Hirshfeld surface, energy framework and DFT studies of 1, 3, 4 oxadiazole derivative
TN Lohith, S Shamanth, MA Sridhar… - Journal of Molecular …, 2022 - Elsevier
Abstract 1, 3, 4 oxadiazoles and their derivatives exhibit significant biological properties like
anti-tumor, anti-fungal, anti-bacterial, analgesic, and anti-inflammatory activities. The title …
anti-tumor, anti-fungal, anti-bacterial, analgesic, and anti-inflammatory activities. The title …
Design, synthesis and molecular modeling studies of novel thiazolidine-2, 4-dione derivatives as potential anti-cancer agents
A series of novel thiazolidine-2, 4-dione derivatives 4a-x have been designed, synthesized
and evaluated for potential anti-cancer activity. The anti-cancer activity of synthesized …
and evaluated for potential anti-cancer activity. The anti-cancer activity of synthesized …
Synthesis, molecular docking screening, ADMET and dynamics studies of synthesized 4-(4-methoxyphenyl)-8-methyl-3, 4, 5, 6, 7, 8-hexahydroquinazolin-2 (1H)-one …
For evaluating a synthesis studies, 4-(4-methoxyphenyl)-8-methyl-3, 4, 5, 6, 7, 8-
hexahydroquinazolin-2 (1H)-one (QZL7) was synthesized, and the structure was confirmed …
hexahydroquinazolin-2 (1H)-one (QZL7) was synthesized, and the structure was confirmed …
Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro [1H-indole-3, 2′-3H-1, 3-benzothiazole]-2-one
The current work comprises theoretical studies on spiro [1H-indole-3, 2′-3H-1, 3-
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
Synthesis, characterization, DFT, docking studies and molecular dynamics of some 3-phenyl-5-furan isoxazole derivatives as anti-inflammatory and anti-ulcer agents
A vast number of nitrogen heterocyclic derivatives comprising oxygen atom is considered as
a valuable combination of therapeutic agents in curative chemistry. In particular, isoxazole, a …
a valuable combination of therapeutic agents in curative chemistry. In particular, isoxazole, a …
Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4-(4-nitrophenyl)-5, 6-dihydrobenzo [h] …
In this present work, the target compound, 2-amino-4-(4-nitrophenyl)− 5, 6-dihydrobenzo [h]
quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1 H-NMR, 13 C …
quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1 H-NMR, 13 C …
Spectroscopic study, Hirshfeld surface, DFT, in-silico molecular docking and ADMET studies of 2, 6-bis (4-chlorophenyl)-3-isopropylpiperidin-4-one (BCIP): a potent …
A Ramalingam, S Sambandam, H Louis… - Journal of Molecular …, 2023 - Elsevier
In this present study, the possibility of using 2, 6-bis (4-chlorophenyl)-3-isopropylpiperidin-4-
one (BCIP) as an antiviral agent against HIV was carefully evaluated. In order to achieve …
one (BCIP) as an antiviral agent against HIV was carefully evaluated. In order to achieve …
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