Synthesis and spectroscopic characterization of schiff base metal complexes, biological activity, and molecular docking studies
New cobalt (II), copper (II), and zinc (II) Schiff metal complexes were synthesized by the
condensation reaction of 4-nitrobenzene-1, 2-diamine with 3–4-(diethylamino)-2 …
condensation reaction of 4-nitrobenzene-1, 2-diamine with 3–4-(diethylamino)-2 …
Synthesis of new set of imidazo [1, 2-a] pyridine-schiff bases derivatives as potential antimicrobial agents: Experimental and theoretical approaches
Multidrug resistance in microbial infections necessitates the discovery of new drugs with
enhanced efficacy. In this context, a novel series of imidazopyridine Schiff bases derivatives …
enhanced efficacy. In this context, a novel series of imidazopyridine Schiff bases derivatives …
Synthesis of 1-piperoylpiperidine investigated through spectroscopy, quantum computation, pharmaceutical activity, docking and MD simulation against breast cancer
K Chandran, A Zochedh, AB Sultan… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Piperoylpiperidine (1-PIP) was crystallized as a single unit by a slow evaporation process,
and it was examined using XRD and FT-IR spectroscopy. The centrosymmetric monoclinic …
and it was examined using XRD and FT-IR spectroscopy. The centrosymmetric monoclinic …
[HTML][HTML] Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin
Sitagliptin is a medication used to manage type-2 diabetes. The present study investigates
the experimental and theoretical results of Sitagliptin (SG). Density functional theory (DFT) …
the experimental and theoretical results of Sitagliptin (SG). Density functional theory (DFT) …
DFT, molecular docking, molecular dynamics simulation, and hirshfeld surface analysis of 2-phenylthioaniline
Abstract Utilizing NMR (1H-NMR and 13C-NMR), FT-IR, UV-Visible, and quantum chemical
approaches by using the DFT technique, experiments on 2-phenylthioanline were carried …
approaches by using the DFT technique, experiments on 2-phenylthioanline were carried …
Nonlinear optical and antimicrobial activity of N-acyl glycine derivatives
The current paper provides a theoretical and experimental coupled study of synthesized N–
octanoyl glycine and N–oleoyl glycine. The derivatives were characterized using nuclear …
octanoyl glycine and N–oleoyl glycine. The derivatives were characterized using nuclear …
Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives
J Chen, X Chu, Y Cheng, Q Shu, Y Ling… - Asia‐Pacific Journal …, 2023 - Wiley Online Library
To understand the research progress of molecular dynamics (MD) method in the field of clay
minerals, the application of MD in the interface interaction of clay minerals is reviewed in this …
minerals, the application of MD in the interface interaction of clay minerals is reviewed in this …
Green synthesis, characterization, anti-cancer and antimicrobial activity of AuNPs extracted from Euphorbia antiquorum stem and flower: Experimental and theoretical …
G Venkatesh, G Serdaroğlu, E Üstün… - Journal of Drug Delivery …, 2024 - Elsevier
Green nanoparticles derived from medicinal plants have attained popularity in recent years.
Gold nanoparticles, with their distinct biological properties, are being investigated. Several …
Gold nanoparticles, with their distinct biological properties, are being investigated. Several …
Spectroscopic investigations and electronic transitions, topology studies, and biological assay of a potent antimicrobial compound: 2-amino-pyrimidine benzoic acid
P Divya, VS Jeba Reeda, VB Jothy - Spectroscopy Letters, 2023 - Taylor & Francis
The derivatives of benzoic acid, a claimed anti-fungal agent, are physiologically active
components of vitamin B-complex. Signals in a heavily deshielded area is found using …
components of vitamin B-complex. Signals in a heavily deshielded area is found using …
Synthesis, Solvent effects, Chemical reactivity, Molecular Docking and Molecular Dynamic Studies of Triazole derivative
In the present study,(E)-3-(2-(4-amino-5-mercapto-4H-1, 2, 4-triazol-3-yl) hydrazono) methyl)-
2-bromo-6-methoxyphenol (AMTMP) is synthesized and characterized utilizing FT-IR, FT …
2-bromo-6-methoxyphenol (AMTMP) is synthesized and characterized utilizing FT-IR, FT …