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Polycyclic Aromatic Compounds Volume 43, 2023 - Issue 10
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Research Articles

Theoretical Investigation of 5-Fluorouracil and Tamoxifen Complex – Structural, Spectrum, DFT, ADMET and Docking Simulation

Sureba Sukumarana Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-0780-9577
ORCID Icon,
Azar Zochedha Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, IndiaORCID Iconhttps://orcid.org/0000-0001-9818-5071
ORCID Icon,
Thimma Mohan Viswanathana Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, IndiaORCID Iconhttps://orcid.org/0000-0002-3463-0735
ORCID Icon,
Asath Bahadur Sultanb Department of Physics, Condensed Matter Physics Laboratory, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, IndiaORCID Iconhttps://orcid.org/0000-0002-4552-7354
ORCID Icon &
Thandavarayan Kathiresana Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-0956-9063
ORCID Icon
Pages 9443-9460 | Received 02 Sep 2022, Accepted 26 Dec 2022, Published online: 04 Jan 2023

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Kaliraj Chandran, Azar Zochedh, Asath Bahadur Sultan & Thandavarayan Kathiresan. (2023) Synthesis of 1-Piperoylpiperidine Investigated Through Spectroscopy, Quantum Computation, Pharmaceutical Activity, Docking and MD Simulation Against Breast Cancer. Polycyclic Aromatic Compounds 0:0, pages 1-35.
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Azar Zochedh, Kaliraj Chandran, Athimoolam Shunmuganarayanan & Asath Bahadur Sultan. (2023) Exploring the Synergistic Effect of Tegafur-Syringic Acid Adduct Against Breast Cancer through DFT Computation, Spectroscopy, Pharmacokinetics and Molecular Docking Simulation. Polycyclic Aromatic Compounds 0:0, pages 1-35.
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Mohana Priya, Azar Zochedh, Karthikeyan Palaniyandi, Athimoolam Shunmuganarayanan & Asath Bahadur Sultan. (2023) Combinatorial Effect of Syringic Acid-Pyrazinamide Adduct against Luminal Type Breast Cancer Investigated through DFT, Drug-Likeness, and Molecular Docking Simulation. Polycyclic Aromatic Compounds 0:0, pages 1-29.
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Mohana Priya, Karthick Arumugam, Cibe Chakaravarthy, Kaliraj Chandran, Asath Bahadur Sultan & Azar Zochedh. (2023) Graph Theory Network, Molecular Docking, Quantum Chemicals and Pharmacokinetics-Based Investigation on Phytochemicals from Sida rhombifolia against Alzheimer’s Disease. Polycyclic Aromatic Compounds 0:0, pages 1-24.
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Azar Zochedh, Kaliraj Chandran, Mohana Priya, Asath Bahadur Sultan & Thandavarayan Kathiresan. (2023) DFT Simulation of Berberine Chloride with Spectroscopic Characterization – Biological activity and Molecular Docking against Breast Cancer. Polycyclic Aromatic Compounds 0:0, pages 1-25.
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Articles from other publishers (5)

Kaliraj Chandran, Azar Zochedh, Asath Bahadur Sultan & Thandavarayan Kathiresan. (2023) Observations into quantum simulation, spectroscopy, electronic properties, pharmacokinetics and molecular docking analysis of lawsone against breast cancer. Journal of Molecular Structure 1293, pages 136280.
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Anirudh Pratap Singh Raman, Jaya Tomar, Pallavi Jain, Ajay Kumar, Prashant Singh & Kamlesh Kumari. (2023) Exploring the Molecular Interactions between Acyclovir and Hormones: Insights from Density Functional Theory Calculations. ChemistrySelect 8:40.
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Azar Zochedh, Kaliraj Chandran, Mohana Priya, Asath Bahadur Sultan & Thandavarayan Kathiresan. (2023) Molecular simulation of naringin combined with experimental elucidation – Pharmaceutical activity and Molecular docking against Breast cancer. Journal of Molecular Structure 1285, pages 135403.
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Azar Zochedh, Mohana Priya, Athimoolam Shunmuganarayanan, Asath Bahadur Sultan & Thandavarayan Kathiresan. (2023) Antitumor and antimicrobial effect of syringic acid urea cocrystal: Structural and spectroscopic characterization, DFT calculation and biological evaluation. Journal of Molecular Structure 1282, pages 135113.
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Thimma Mohan Viswanathan, Azar Zochedh, Kaliraj Chandran, Sureba Sukumaran, Asath Bahadur Sultan & Thandavarayan Kathiresan. (2023) Investigation of Guanidine-Curcumin Complex based on Quantum Chemicals, Pharmacokinetics and Molecular Docking Simulation against Breast Cancer: A Theoretical Approach. Asian Journal of Chemistry 35:5, pages 1189-1198.
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