Synthesis, single crystal, TD-DFT, molecular dynamics simulation and DNA binding studies of carbothioamide analog
In this work, analog 3b (5-(4-(dimethylamino) phenyl)-3-(4-methoxyphenyl)-4, 5-dihydro-1H-
pyrazole-1-carbothioamide) of pyrazoline derivative was produced based on the active site …
pyrazole-1-carbothioamide) of pyrazoline derivative was produced based on the active site …
Density functional modeling, and molecular docking with SARS-CoV-2 spike protein (Wuhan) and omicron S protein (variant) studies of new heterocyclic compounds …
Nowadays, different vaccines and antiviral drugs have been developed and their
effectiveness has been proven against SARS-CoV-2. Pyrazoline derivatives are biologically …
effectiveness has been proven against SARS-CoV-2. Pyrazoline derivatives are biologically …
Oxadiazole Schiff Base as Fe3+ Ion Chemosensor: “Turn-off” Fluorescent, Biological and Computational Studies
Abstract Compound,(E)-5-(4-((thiophen-2-ylmethylene) amino) phenyl)-1, 3, 4-oxadiazole-2-
thiol (3) was synthesized via condensation reaction of 5-(4-aminophenyl)-1, 3, 4-oxadiazole …
thiol (3) was synthesized via condensation reaction of 5-(4-aminophenyl)-1, 3, 4-oxadiazole …
Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole
R Chen, Q Li, K Xu, T Wang, J Ma, L Cao, B Teng… - Chemical Physics …, 2023 - Elsevier
This manuscript reports Structural and spectroscopic analysis, solvent effect on the
molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl) …
molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl) …
Heterocyclic compounds with different moieties: synthesis and evaluation of biological activities assisted with the computational study
In the present work, heterocyclic compounds containing different moieties, such as pyrazole
and thiophene, were synthesized and screened for inhibitory potency against medicinal …
and thiophene, were synthesized and screened for inhibitory potency against medicinal …
Carbothioamide Based Pyrazoline Derivative: Synthesis, Single Crystal Structure, DFT/TD-DFT, Hirshfeld Surface Analysis and Biological Studies
M Rana, A Fatima, N Siddiqui, S Ahmedi… - Polycyclic Aromatic …, 2023 - Taylor & Francis
In order to develop a potent antifungal agent, a carbothioamide-based pyrazoline derivative
(3a) was synthesized. Molecular structure of compound has been confirmed using …
(3a) was synthesized. Molecular structure of compound has been confirmed using …
Multifaceted investigation of Sulfamerazine: Insights from computational methods, experimental techniques, and molecular simulations
The powerful sulfonamide antibiotic Sulfamerazine has been the subject of in-depth study to
clarify its complex molecular interactions. In order to understand Sulfamerazine's …
clarify its complex molecular interactions. In order to understand Sulfamerazine's …
A Comprehensive Investigation of (E)-2, 4-Dimethyl-6-(((2-(Phenylthio) phenyl) imino) methyl) phenol (2PTALD): Synthesis, Crystal Structure, and Computational …
Abstract The titled compound (E)-2, 4-Dimethyl-6-(((2-(Phenylthio) phenyl) imino) methyl)
phenol (2PTALD) was synthesized followed by crystallization and characterized with NMR …
phenol (2PTALD) was synthesized followed by crystallization and characterized with NMR …
Novel dihydrobenzofuran derivatives: design, synthesis, cytotoxic activity, apoptosis, molecular modelling and DNA binding studies
Abstract Pyrazoline derivatives (3a–3e) and (4a–4e) were designed and synthesized
through chalcones (2a–2e) cyclization with NH2NH2/HCOOH and NH2CSNHNH2 …
through chalcones (2a–2e) cyclization with NH2NH2/HCOOH and NH2CSNHNH2 …
[PDF][PDF] GREEN SYNTHESIS OF PYRAZOLINES WITH POTENTIAL ANTIOXIDANT PROPERTIES
EM Jain, S Bhatnagar, J Muddagoni, R Srivastava… - iftmuniversity.ac.in
The green synthesis of pyrazoline derivatives with possible antibacterial, anti-inflammatory,
and antioxidant effects is investigated in this work. The goal of the research was to create …
and antioxidant effects is investigated in this work. The goal of the research was to create …