[HTML][HTML] Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment
EC Agwamba, AD Udoikono, H Louis, EU Udoh… - Chemical Physics …, 2022 - Elsevier
This research aims to synthesize four compounds (CMP1, CMP2, CMP3 and CMP4) and
determine their suitability for the formulation of the drugs for the treatment of slee** …
determine their suitability for the formulation of the drugs for the treatment of slee** …
Heteroatoms (B, N, S) doped quantum dots as potential drug delivery system for isoniazid: insight from DFT, NCI, and QTAIM
HO Edet, H Louis, TE Gber, PS Idante, TGC Egemonye… - Heliyon, 2023 - cell.com
Toxicity in drug includes target toxicity, immune hypersensitivity and off target toxicity.
Recently, advances in nanotechnology in the areas of drug delivery have help reduce …
Recently, advances in nanotechnology in the areas of drug delivery have help reduce …
Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc …
S Janani, H Rajagopal, S Muthu, S Aayisha… - Journal of Molecular …, 2021 - Elsevier
In the present study, 1-Benzyl-4-(N-Boc-amino) piperidine was characterized by
spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13 C, 1 H) …
spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13 C, 1 H) …
Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2 …
P Manjusha, JC Prasana, S Muthu… - Computational Biology and …, 2020 - Elsevier
(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole (1EMI) C 8 H 13 N 3 O 4 S also known as
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Molecular modeling of the spectroscopic, structural, and bioactive potential of tetrahydropalmatine: insight from experimental and theoretical approach
Tetrahydropalmatine have been experimentally reported to have promising biological
applications, although detailed theoretical investigation on its structural activities regarding …
applications, although detailed theoretical investigation on its structural activities regarding …
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8 …
F Basha, FLA Khan, S Muthu, M Raja - Computational and Theoretical …, 2021 - Elsevier
In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Exploring the antibacterial activity of 1, 2 diaminoethane hexanedionic acid by spectroscopic, electronic, ELF, LOL, RDG analysis and molecular docking studies using …
CD Vincy, JDD Tarika, XDD Dexlin, A Rathika… - Journal of Molecular …, 2022 - Elsevier
Diaminoethane hexanedionic acid, selected for its antibacterial property is extensively used
for spectroscopic elucidations and computational aspects using density functional methods …
for spectroscopic elucidations and computational aspects using density functional methods …
[HTML][HTML] Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents
The need for novel antiviral drug particularly for hepatitis B (HBV) and C (HCV) virus cannot
be over emphasized hence, this work focuses on the stability and intermolecular interaction …
be over emphasized hence, this work focuses on the stability and intermolecular interaction …
Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis
Molecular electrostatic potential (MESP) analysis has emerged as a pivotal tool in drug
discovery, providing insights into molecular reactivity and noncovalent interactions essential …
discovery, providing insights into molecular reactivity and noncovalent interactions essential …
Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy …
VSJ Reeda, VB Jothy - Journal of Molecular Liquids, 2023 - Elsevier
Coumarin derivatives are bioactive heterocyclic compounds that have several conventions
in pharmaceutical and biomedical industries that describes their anticoagulant, antibacterial …
in pharmaceutical and biomedical industries that describes their anticoagulant, antibacterial …