Application of molecular dynamics simulation in self-assembled cancer nanomedicine
X Xu, A Liu, S Liu, Y Ma, X Zhang, M Zhang… - Biomaterials …, 2023 - spj.science.org
Self-assembled nanomedicine holds great potential in cancer theragnostic. The structures
and dynamics of nanomedicine can be affected by a variety of non-covalent interactions, so …
and dynamics of nanomedicine can be affected by a variety of non-covalent interactions, so …
Free radical scavenging, antibacterial potentials and spectroscopic characterizations of benzoyl thiourea derivatives and their metal complexes
In this work, two series of benzoyl thiourea derivatives (TH01-TH05),(TH06-TH10) and their
metal complexes were successfully synthesized in good yields (up to 90%) using efficient …
metal complexes were successfully synthesized in good yields (up to 90%) using efficient …
Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation
The performance of nanotubes (NT) of carbon (CC), aluminium-nitrogen (AlN), and boron-
nitrogen (BN) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated by …
nitrogen (BN) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated by …
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 …
Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions
Context Theoretical investigation of indole (IND) and its binary combination with
dichloromethane (DC) in various solvents were computed to track the impact of molecular …
dichloromethane (DC) in various solvents were computed to track the impact of molecular …
Unequal behaviour between hydrolysable functions of Nirmatrelvir under stress conditions: structural and theoretical approaches in support of preformulation studies
PH Secretan, M Annereau, W Kini-Matondo, B Prost… - Pharmaceutics, 2022 - mdpi.com
Nirmatrelvir is an antiviral drug approved for the treatment of COVID-19. The available
dosage form consists of tablets marketed under the brand name PAXLOVID®. Although …
dosage form consists of tablets marketed under the brand name PAXLOVID®. Although …
Theoretical and experimental investigation of a pyrazole derivative-solvation effects, reactivity analysis and MD simulations
Pyrazole is one the most promising nitrogen containing chemical groups with
pharmacological effects. The solvation effects, spectroscopic analysis and molecular …
pharmacological effects. The solvation effects, spectroscopic analysis and molecular …
Solvation effects, reactivity studies and molecular dynamics of two phosphonic acids–theoretical investigation
JS Al-Otaibi, Y Sheena Mary… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Cancer metastasis or the spread of cancer cells from main tumor to other parts of the body is
the most common cause of morbidity and mortality in cancer patients. Due to applications of …
the most common cause of morbidity and mortality in cancer patients. Due to applications of …
Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus
O Abdessadak, P Kandwal, M Alaqarbeh… - Journal of Molecular …, 2024 - Springer
Context The regioselectivity and diastereoselectivity of the 1, 3-dipolar cycloaddition
reaction between azomethine ylides and acrolein were investigated. The DFT studies …
reaction between azomethine ylides and acrolein were investigated. The DFT studies …
Valeramide and halo-phenol in a non-polar liquid: DFT based characterization and reactivity, non-covalent interaction, and dielectric relaxation studies
AA Basha, FL Ali Khan, P Mohamed Imran… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Valeramide and halogenated phenol in solvent benzene have been studied using DFT.
Dielectric relaxation studies have also been undertaken. The wave functional characteristics …
Dielectric relaxation studies have also been undertaken. The wave functional characteristics …