Molecular simulation of naringin combined with experimental elucidation–Pharmaceutical activity and Molecular docking against Breast cancer
In this work, quantum chemical simulations based on density functional theory (DFT) were
utilized to explore the structural and spectroscopic features of naringin. The breast cancer …
utilized to explore the structural and spectroscopic features of naringin. The breast cancer …
Investigation on Optical, Electrical, Third Harmonic Generation and Hirshfeld Analysis Characteristics of Novel Organic 3‐Amino‐1H‐1,2,4‐Triazole 3,5 …
SIL Britto, SP Muthu, G Bakthavatchallu… - Crystal Research …, 2023 - Wiley Online Library
Abstract The organic 3‐amino‐1H‐1, 2, 4‐triazole 3, 5‐dinitrobenzoic acid monohydrate (C9
H10 N6 O7)(H2O)(3ATDM) single crystal is synthesized and grown using the slow …
H10 N6 O7)(H2O)(3ATDM) single crystal is synthesized and grown using the slow …
Spectroscopic (FT-IR, FT-Raman, UV-Vis) molecular structure, electronic, molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT …
The structural and various spectroscopic parameter were determined by using quantum
mechanical calculation for Indole-3-carboxylic acid (I3CA) molecule by B3LYP/6–311++ G …
mechanical calculation for Indole-3-carboxylic acid (I3CA) molecule by B3LYP/6–311++ G …
Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT)
MU Farooq, M Muneer, A Shahid, MA Rehman… - Scientific Reports, 2024 - nature.com
This study provides thorough computational and experimental assessments of four types of
novel synthesized thiosemicarbazones. The compounds were effectively synthesized using …
novel synthesized thiosemicarbazones. The compounds were effectively synthesized using …
Synthesis, growth, structural, and optical properties of benzotriazolium oxalate dihydrate (BTO) single crystal
S Manikandan, P Krishnan, P Rajesh… - Journal of Materials …, 2023 - Springer
A novel organic single crystal of Benzotriazolium oxalate dihydrate (BTO) C7 H6 N3 O2 has
been grown successfully by the conventional slow solvent evaporation solution growth …
been grown successfully by the conventional slow solvent evaporation solution growth …
Crystal Structure, Quantum Chemical, Hirshfeld Surface and Molecular Docking of Organic Molecular Salt: 2‐Amino‐5‐Chloropyridinium‐2, 4‐Dihydroxybenzoate
K Ponnusamy, R Madhu… - Crystal Research and …, 2024 - Wiley Online Library
An organic molecular salt, 2‐amino‐5‐chloropyridinium‐2, 4‐dihydroxybenzoate (ACP‐
DHB) is synthesized by the slurry method followed by crystallization from methanol. The …
DHB) is synthesized by the slurry method followed by crystallization from methanol. The …
A few insensitive energetic nitrogen rich compounds composed of substituted azoles and 3, 5-dinitrobenzoic acid: Synthesis, characterization, physicochemical …
KG Balachandar, A Thangamani - Journal of Molecular Structure, 2020 - Elsevier
Hydrogen bonded proton transfer crystals 1–4 were synthesized, using substituted azoles
and 3, 5-dinitrobenzoic acid, in a ratio 1: 1 and ethanol as solvent at room temperature. The …
and 3, 5-dinitrobenzoic acid, in a ratio 1: 1 and ethanol as solvent at room temperature. The …