| Affiliation: | 1. Department of Mathematics, College of Engineering and Technology, Srinivas University, Mangalore, 574146, India;2. Department of Mathematics, Bapuji Institute of Engineering & Technology, Davanagere, 577004, India;3. Department of Computer Science & Engineering, Bapuji Institute of Engineering & Technology, Davanagere, 577004, India;4. Department of Chemistry, College of Engineering and Technology, Srinivas University, Mangalore, 574146, India;1. Thin Film and Membrane Science Lab, Department of Physics, University of Rajasthan, Jaipur, 302004, India;2. Department of Physics, Govt. Science College, Sikar, 332001, India;1. Laboratory of Electrochemistry of Molecular Materials and Complex (LEMMC), Department of Process Engineering, Faculty of Technology, University of Ferhat ABBAS Setif-1, El-Mabouda Campus, 19000, Sétif, Algeria;2. Laboratory of Applied Research in Hydraulics, University of Mustapha Ben Boulaid-Batna 2, Batna, Algeria;3. University of Mustapha Ben Boulaid-Batna 2, Batna, Algeria;1. Department of Catalysis and Fine Chemicals, CSIR-Indian Institute of Chemical Technology, Hyderabad, 500 007, India;2. Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India;1. Department of Chemistry, GLA University, Mathura, 281406, U.P., India;2. Department of Chemistry, D.D.U. Gorakhpur University, Gorakhpur, U.P, India;3. Department of Chemistry, B. N College of Engineering & Technology, Lucknow, U.P, India;4. Faculty of Chemical Sciences, Shri Ramswaroop Memorial University, Barabanki, 225 003, U.P, India;1. Department of Chemistry, GLA University, Mathura, 281406, India;2. Department of Chemistry, Kalindi College, University of Delhi, Delhi, 110008, India;3. Department of Chemistry, Shyamlal College, University of Delhi, Delhi, 110032, India;4. Department of Chemistry, Faculty of Science, Agriculture and Engineering, University of Zululand, P/Bag X1001, KwaDlangezwa, 3886, South Africa |
| Abstract: | The present investigation involves the structure-based drug design and the functional evaluation of flavone based compound that can be utilized for breast cancer therapy, and it provides a way to create platforms for chemotherapy of breast cancer treatments. The 7,8-dihydroxyflavone hydrate (7DHFH) molecule was structurally characterized by spectroscopic techniques such as FT-IR/Raman, and EPR spectral analysis, which were compared with the DFT methods using Gaussian09 software packages. The complete assignments of the fundamental vibrational modes were obtained using potential energy distribution.The DFT results show a good agreement with the all experimental results. A DFT study on frontier molecular orbital analysis is used to calculate the HOMO- LUMO energies and charge transfer or conjugative interaction taking place within the molecular system and also other molecular parameters, viz. chemical hardness, softness, ionization potential, electron affinity, electrophilicity index, and electronegativity. Furthermore, the drug likeness properties were also calculated, thus allowing us to identify the present compound as a potential anticancer agent. Molecular docking results revealed the bioactive candidate displayed the best free-energy score towards the target proteins through forming strong hydrogen bonds with the amino acid residues. Finally, the cytotoxic activity of the 7DHFH confirms the anticancer activity against human breast cancer cell lines by MTT assays. |
