Corrosion inhibition relevance of semicarbazides: electronic structure, reactivity and coordination chemistry
Abstract Semicarbazide (OC (NH2)(N2H3)) and thiosemicarbazide (SC (NH2)(N2H3)) are
well-known for their coordination complex formation ability. They contain nonbonding …
well-known for their coordination complex formation ability. They contain nonbonding …
An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations
Studies of the geometrical, vibration, absorption and physicochemical properties of 2-deoxy-
D-glucose with and without metal clusters are reported using the DFT method. 2-Deoxy-D …
D-glucose with and without metal clusters are reported using the DFT method. 2-Deoxy-D …
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 …
In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of …
SA Hassan, DM Aziz, MN Abdullah… - Journal of …, 2024 - Taylor & Francis
In this work, Schiff bases and Thiazolidin-4-ones, were synthesized using Sonication and
Microwave techniques, respectively. The Schiff base derivatives (3a–b) were synthesized …
Microwave techniques, respectively. The Schiff base derivatives (3a–b) were synthesized …
Structural, spectral, molecular docking, and molecular dynamics simulations of phenylthiophene-2-carboxylate compounds as potential anticancer agents
P Vennila, JS Al-Otaibi, G Venkatesh… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Important biological compounds, namely, methyl 3-amino-4-(4-bromophenyl) thiophene-2-
carboxylate (BPTC) and methyl 3-amino-4-(4-chlorophenyl) thiophene-2-carboxylate …
carboxylate (BPTC) and methyl 3-amino-4-(4-chlorophenyl) thiophene-2-carboxylate …
Synthesis, electronic structure, UV–vis, wave function, and molecular docking studies of Schiff base (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene) amino) …
A Kanagavalli, G Thilagavathi… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Abstract The (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene) amino) benzenesulfonamide
(TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) …
(TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) …
DFT Simulation of Berberine Chloride with Spectroscopic Characterization–Biological Activity and Molecular Docking against Breast Cancer
In this work, the structural and spectroscopic properties of the berberine chloride molecule
were investigated using quantum chemical calculations based on density functional theory …
were investigated using quantum chemical calculations based on density functional theory …
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 …
Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl) methyl) …
A novel Mannich base based compound namely 1-(4-ethylpiperazin-1-yl)(2-hydroxyphenyl)
methyl) naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP …
methyl) naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP …
Investigation of the Anti-Plasmodial Properties of N-2-Oxo Pyrrolidine Pentanamide-Based Sulfonamides: Experimental and Theoretical Approach
The study aimed to investigate novel pyrrolidine-pentanamide derivatives of sulfonamides
as potential anti-malaria agents through a comprehensive approach involving experimental …
as potential anti-malaria agents through a comprehensive approach involving experimental …