Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents
Abstract A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3‑chloro-N-
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
Structural and reactivity studies of pravadoline–An ionic liquid, with reference to its wavefunction-relative properties using DFT and MD simulation
Pharmaceuticals are important in medical care because they improve life quality and extend
life expectancy, particularly in chronic diseases. Pravadoline is a non-steroidal anti …
life expectancy, particularly in chronic diseases. Pravadoline is a non-steroidal anti …
Exploring the synergistic effect of tegafur-syringic acid adduct against breast cancer through DFT computation, spectroscopy, pharmacokinetics and molecular docking …
A Zochedh, K Chandran… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The most prevalent kind of cancer and the main reason for cancer-related deaths in women
is breast cancer. Synergistic drug delivery plays an effective role in the treatment of cancer …
is breast cancer. Synergistic drug delivery plays an effective role in the treatment of cancer …
Resveratrol and Its Natural Analogues Inhibit RNA Dependant RNA Polymerase (RdRp) of Rhizopus oryzae in Mucormycosis through Computational Investigations
Mucormycosis (or black fungus infection) is a life-threatening, but rare fungal infection with
predominant occurrence in immunosuppressed patients following the SARS-CoV-2 …
predominant occurrence in immunosuppressed patients following the SARS-CoV-2 …
Identification of novel benzimidazole-based small molecule targeting dual targets Tankyrase and Bcl2 to induce apoptosis in Colon cancer
Tankyrase is a crucial protein involved in the regulation of various proteins, among which
the Wnt/ß catenin pathway and TERF1 are the main critical pathway proteins. Deregulation …
the Wnt/ß catenin pathway and TERF1 are the main critical pathway proteins. Deregulation …
Investigation of the electronic properties of solvents (water, benzene, methanol) using IEFPCM model, spectroscopic investigation with docking and MD simulations of …
(4-Chlorophenyl)-3-(thiophen-2-yl)-[1, 2, 4] triazolo [3, 4-b][1, 3, 4]-thiadiazole (CLP) was
synthesized and spectroscopic investigations have been made experimentally and …
synthesized and spectroscopic investigations have been made experimentally and …
Spectroscopic Characterization, Quantum Chemical Studies, Molecular Docking and Drug Likeness of 5-Acetyl-2, 4 Dimethyl-1H-Pyrrole-3-Carboxylic Acid as a …
A Kavi Bharathi, S Christopher Jeyaseelan… - Polycyclic Aromatic …, 2024 - Taylor & Francis
In the present study, 5-Acetyl-2, 4-Dimethyl-1H-Pyrrole-3-Carboxylic acid (ADPC) were
characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis, and …
characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis, and …
Spectral Elucidations and Molecular Docking Analysis of Hydrogen Bonded Coordination Metal Complex Cadmium Nicotinate Using DFT Method
CD Vincy, LP Nair, CL Shiny, XDD Dexlin… - Polycyclic Aromatic …, 2023 - Taylor & Francis
The geometry optimization, natural bond orbital analysis, and vibrational analysis of
Cadmium Nicotinate (CdN) were performed using the density functional B3LYP level with a …
Cadmium Nicotinate (CdN) were performed using the density functional B3LYP level with a …
Substituted Benzalacetophenone Molecules: A Computational Investigation of Structural, PED & Non‐Linear Optical Properties
This protocol presents a complete theoretical study on the substituted benzalacetophenone
molecules. In this study, eighteen chalcone derivatives 1–18 were evaluated with respect to …
molecules. In this study, eighteen chalcone derivatives 1–18 were evaluated with respect to …
Spectroscopic analyses on an azatricycloderivative by DFT with different solvents, reactivity analysis and MD simulations
JS Al-Otaibi, YS Mary, YS Mary - Journal of Molecular Structure, 2022 - Elsevier
The solvent effects, spectroscopic, wavefunction reactivity analysis and molecular dynamics
simulation of a biologically active azatricycloderivative is reported. Vibrational spectra are …
simulation of a biologically active azatricycloderivative is reported. Vibrational spectra are …