SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations
L Tumakuru Nagarajappa, K Ravi Singh… - Journal of …, 2023 - Taylor & Francis
Two novel thiazole derivatives, ethyl 5-((4-fluorophenyl) carbamoyl)-thiazole-4-carboxylate
(2b) and ethyl 5-(p-tolylcarbamoyl) thiazole-4-carboxylate (6b) have been synthesized, and …
(2b) and ethyl 5-(p-tolylcarbamoyl) thiazole-4-carboxylate (6b) have been synthesized, and …
Cg… Cg interactions driven 1D polymeric chains bridged by lattice solvents in N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb (II) complex
MK Hema, I García-Santos, A Castiñeiras… - Journal of Molecular …, 2023 - Elsevier
This study will shed light on the non-covalent interactions present in the N 3-(2-pyridoyl)-4-
pyridinecarboxamidrazone Pb (II) complex [(L) Pb (CH 3 OH)(H 2 O) 2] and their significance …
pyridinecarboxamidrazone Pb (II) complex [(L) Pb (CH 3 OH)(H 2 O) 2] and their significance …
Unveiling the crystal structure and quantum properties of 6‑bromo-N-pyridin-4-yl-2-thiophen-2-ylquinoline-4-carboxamide: A promising journey towards predicting its …
TS Shashidhara, CS Navyashree, MK Hema… - Journal of Molecular …, 2023 - Elsevier
The wide range of pharmalogical activity exhibited by quinoline derivatives, due to its fused
benzene ring with pyridine structure, has made them a popular framework for medicinal …
benzene ring with pyridine structure, has made them a popular framework for medicinal …
Crystal structure studies, Hirshfeld surface analysis, 3D energy frameworks, computational studies and docking analysis of a 2-(4-nitrophenyl)-2-oxoethyl 2 …
Abstract The compound 2-(4-nitrophenyl)-2-oxoethyl 2-methoxybenzoate, was synthesized
and characterized using conventional analytical techniques. The compound which has …
and characterized using conventional analytical techniques. The compound which has …
Synthesis, structure elucidation, energy frameworks, and DFT calculations of 2, 5-diphenyl-1, 3, 4-thiadiazole
KM Chandini, TN Lohith, S Shamanth… - Journal of Molecular …, 2023 - Elsevier
Abstract A novel thiadiazole derivative, 2, 5-diphenyl-1, 3, 4-thiadiazole has been
synthesized and characterized by elemental analyses 1 HNMR and 13 CNMR. The crystal …
synthesized and characterized by elemental analyses 1 HNMR and 13 CNMR. The crystal …
Probing the hydrogen bond network in the crystal structure of a sulfonamide derivative: A quantum chemical approach
A novel sulfonamide derivative, N-[2-[(5-bromo-2-chloro-4-pyrimidinyl) thio]-4-
methoxyphenyl] benzene sulfonamide, was synthesized and characterized using …
methoxyphenyl] benzene sulfonamide, was synthesized and characterized using …
A new mixed-ligand mononuclear Co (II) complex derived from 4, 4, 4-trifluoro-1-phenylbutane-1, 3-dione and 1, 10-phenanthroline: Synthesis, structural elucidation …
MK Hema, CS Karthik, JR Rajabathar… - Journal of Molecular …, 2024 - Elsevier
In this study, a novel mixed-ligand mononuclear Co (II) complex, denoted as {[Co (TFPBD) 2
(PHE)] DMF}, was synthesized and characterized using single crystal X-ray diffraction …
(PHE)] DMF}, was synthesized and characterized using single crystal X-ray diffraction …
Rationalizing the stability and noncovalent interactions of N-(benzo [d][1, 3] dioxol-5-ylmethyl)-2-(methylthio) thiazole-4-carboxamide: Insights from X‐ray structure and …
R Singh, C Santhosh, M Sridhar - Journal of Molecular Structure, 2025 - Elsevier
A novel thiazole derivative, N-(benzo [d][1, 3] dioxol-5-ylmethyl)-2-(methylthio) thiazole-4-
carboxamide was synthesized and the structural interpretations were accomplished …
carboxamide was synthesized and the structural interpretations were accomplished …
A comprehensive analysis of the molecular packing in the crystal of (4-methoxyphenyl) methyl 4-(4-chlorophenyl)-1, 3-thiazole-2-carboxylate: Insights of X-ray …
S Neetha, C Santhosh, K Sheela, R Singh… - Journal of Molecular …, 2025 - Elsevier
The novel thiazole derivative (4-methoxyphenyl) methyl 4-(4-chlorophenyl)-1, 3-thiazole-2-
carboxylate (w26) was synthesized by the condensation reaction (CR) and spectroscopically …
carboxylate (w26) was synthesized by the condensation reaction (CR) and spectroscopically …
2, 6-disubstituted imidazothiadiazole 5-carbaldehyde: Synthesis, crystal structure elucidation and in-silico studies
The synthesis of novel imidazo [2, 1-b][1, 3, 4] thiadiazole derivatives through the reaction of
3, 4 dimethoxy phenylacetic acid with various 2 bromo acetophenones is been presented …
3, 4 dimethoxy phenylacetic acid with various 2 bromo acetophenones is been presented …