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Observations into quantum simulation, spectroscopy, electronic properties, pharmacokinetics and molecular docking analysis of lawsone against breast cancer
K Chandran, A Zochedh, AB Sultan… - Journal of Molecular …, 2023 - Elsevier
In this current investigation, structural and spectroscopic characteristics of the Lawsone (2-
hydroxy-1, 4-napthoquinone) molecule was examined by density functional theory (DFT) …
hydroxy-1, 4-napthoquinone) molecule was examined by density functional theory (DFT) …
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 …
Encapsulating 2-aminopyridine with zeolite imidazole framework nanoparticles for induction of cell death via pH-responsive delivery in hepatocellular carcinoma …
The key objective for establishing a new drug delivery system is to transport therapeutic
medications in the body's circulatory system and deliver them to selected therapeutic spots …
medications in the body's circulatory system and deliver them to selected therapeutic spots …
Combined experimental and quantum computational studies on 5-Fluorouracil salicylic acid cocrystal: Assessment on anti-breast cancer potential through docking …
J Karuppasamy, A Zochedh, BA Al-Asbahi… - Journal of Molecular …, 2024 - Elsevier
fluorouracil salicylic acid (5FUSA) cocrystal was synthesised via mechanochemical and
solution evaporation technique and spectroscopic experiments and theoretical research …
solution evaporation technique and spectroscopic experiments and theoretical research …
Integrating simulated and experimental studies on novel single crystal bis (guanidininium) n-carboxylatephenylalanine towards enhanced antitumor effect
A Zochedh, A Shunmuganarayanan, S Ansar… - Journal of Molecular …, 2025 - Elsevier
A novel organic crystal bis (guanidininium) n-carboxylatephenylalanine (GUPA) was
synthesized and X-ray diffraction outcomes exposed P2 1, triclinic space group with cell …
synthesized and X-ray diffraction outcomes exposed P2 1, triclinic space group with cell …
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 …
Solid state synthesis of zwitterionic cocrystal 5-fluorouracil L-phenylalanine explicated via structural, spectroscopy, quantum chemicals, Hirshfeld and docking analysis
J Karuppasamy, A Zochedh… - Journal of Molecular …, 2024 - Elsevier
The single crystal 5-Fluorouracil l-phenylalanine (5FUPA) was synthesized using solid state
technique and crystallized at room temperature using the slow evaporation method. The …
technique and crystallized at room temperature using the slow evaporation method. The …
Combinatory Effect of Gemcitabine and 5‐Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer
Co‐delivering FDA‐approved drugs can be less harmful and boost biological activity by
targeting different protein mechanism at same time. Gemcitabine and 5‐Fluorouracil (GE5F) …
targeting different protein mechanism at same time. Gemcitabine and 5‐Fluorouracil (GE5F) …
Insight with crystallization, quantum computation, hirshfeld, ELF/LOL and molecular docking of syringic acid nicotinamide cocrystal as potent mycobacterium …
A Zochedh, A Shunmuganarayanan… - Journal of …, 2024 - World Scientific
Tuberculosis (TB) is a recurring and progressive illness with a high global death rate.
Mycobacterium TB drug resistance is a serious impediment to allelopathy therapy …
Mycobacterium TB drug resistance is a serious impediment to allelopathy therapy …
Network analysis and molecular modeling studies of pinocembrin a bioactive phytochemical of Dodonaea viscosa against Parkinson's disease
Parkinson's disease, a neurodegenerative disorder, is quickly progressing and accounts for
15% of dementia cases. Parkinson's disease is the second most frequent form of neuronal …
15% of dementia cases. Parkinson's disease is the second most frequent form of neuronal …