Discovery of sulfadrug–pyrrole conjugates as carbonic anhydrase and acetylcholinesterase inhibitors
Human carbonic anhydrase (hCA) isoenzymes are zinc ion‐containing, widespread
metalloenzymes and they classically play a role in pH homeostasis maintenance. CA …
metalloenzymes and they classically play a role in pH homeostasis maintenance. CA …
Molecular structure determination, Bioactivity score, Spectroscopic and Quantum computational studies on (E)-N'-(4-Chlorobenzylidene)-2-(napthalen-2-yloxy) …
A Jeelani, S Muthu, B Narayana - Journal of Molecular Structure, 2021 - Elsevier
Density functional theory (DFT) approach has become the most cost-effective way to study
the molecular structure and has found wide applications related to vibrational spectral …
the molecular structure and has found wide applications related to vibrational spectral …
Synthesis, crystal structure, static and dynamic properties, molecular structure, reactive sites, wavefunction and molecular docking of 1-(3-((4-(diethylamino)-2 …
KP Begaum, T Prabhu, S Kaleeswaran… - Journal of Molecular …, 2023 - Elsevier
Abstract The Schiff base compound1-(3-((4-(diethylamino)-2-hydroxybenzylidene) amino)
phenyl) ethan-1-one (34D2HA) has been synthesized and characterized by FT-IR, XRD …
phenyl) ethan-1-one (34D2HA) has been synthesized and characterized by FT-IR, XRD …
Synthesis, computational quantum chemical study, in silico ADMET and molecular docking analysis, in vitro biological evaluation of a novel sulfur heterocyclic …
S Murugavel, C Ravikumar, G Jaabil… - … Biology and Chemistry, 2019 - Elsevier
Computational quantum chemical study and biological evaluation of a synthesized novel
sulfur heterocyclic thiophene derivative containing 1, 2, 3-triazole and pyridine moieties …
sulfur heterocyclic thiophene derivative containing 1, 2, 3-triazole and pyridine moieties …
Halogens effect on spectroscopy, anticancer and molecular docking studies for platinum complexes
Abstract Pt (dpb) Cl, Pt (Fdpb) Cl, Pt (F 2 dpb) Cl and Pt (dpb) I complexes are examined by
computational chemistry method in all aspects. Hartree-Fock (HF) and Density Functional …
computational chemistry method in all aspects. Hartree-Fock (HF) and Density Functional …
Synthesis and characterisation a series of N-(3, 4-dichlorophenyl)-N′-(2, 3 and 4-methylbenzoyl) thiourea derivatives
MSM Yusof, WM Khairul, BM Yamin - Journal of Molecular Structure, 2010 - Elsevier
Three new compounds, N-(3, 4-dichlorophenyl)-N′-(2-methylbenzoyl) thiourea (2a), N-(3, 4-
dichlorophenyl)-N′-(3-methylbenzoyl) thiourea (2b) and N-(3, 4-dichlorophenyl)-N′-(4 …
dichlorophenyl)-N′-(3-methylbenzoyl) thiourea (2b) and N-(3, 4-dichlorophenyl)-N′-(4 …
Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl) propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT …
JA War, K Jalaja, YS Mary, CY Panicker… - Journal of Molecular …, 2017 - Elsevier
IR and Raman spectra of 1-[3-(1H-imidazol-1-yl) propyl]-3-phenylthiourea (HIPPT) have
been recorded in the solid phase and the vibrational wave numbers are calculated …
been recorded in the solid phase and the vibrational wave numbers are calculated …
A facile and effective method to improve the dispersibility of WS2 nanosheets in PAO8 for the tribological performances
The sedimentation of WS 2 nanosheets in PAO8 is resolved by a facile method with the
immobilization function of 1-methyl-2, 4-bis (N-octadecylurea) benzene (MOB), and …
immobilization function of 1-methyl-2, 4-bis (N-octadecylurea) benzene (MOB), and …
Structural, spectral, optical and antimicrobial properties of synthesized 1-benzoyl-3-furan-2-ylmethyl-thiourea
F Karipcin, M Atis, B Sariboga, H Celik, M Tas - Journal of Molecular …, 2013 - Elsevier
Abstract The 1-benzoyl-3-furan-2-ylmethyl-thiourea (bftu) was synthesized and its structure
was determined by elemental analyses, IR spectroscopy, 1 H and 13 C NMR spectroscopy …
was determined by elemental analyses, IR spectroscopy, 1 H and 13 C NMR spectroscopy …
Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide
V Balachandran, A Janaki, A Nataraj - Spectrochimica Acta Part A …, 2014 - Elsevier
Abstract The Fourier-Transform infrared and Fourier-Transform Raman spectra of thiophene-
2-carbohydrazide (TCH) was recorded in the region 4000–400 cm− 1 and 3500–100 cm− 1 …
2-carbohydrazide (TCH) was recorded in the region 4000–400 cm− 1 and 3500–100 cm− 1 …