BİYOAKTİF MOLEKÜL METİL 4-BROMO-2-FLOROBENZOAT'IN İN SİLİKO İLAÇ DEĞERLENDİRMESİ VE ARAŞTIRMASI
Amaç: Biyokimyasal analiz farmasötik kimyada önemli bir rol oynar. Mantar enfeksiyonları dünya çapında en yaygın bulaşıcı hastalıktır. Bu araştırma çalışmasının sonucu, eczacılık ve ilaç keşif süreci için çok faydalı olabilir.
IN SILICO DRUG EVALUATION AND DRUG RESEARCH OF BIOACTIVE MOLECULE METHYL 4-BROMO-2-FLUOROBENZOATE
Objective: The biochemical analysis plays an important role in pharmaceutical chemistry. Fungal infections are the most common infectious disease worldwide. The result of this research study can be very useful for the pharmacy and drug discovery process.
___
- Reference1
Hudlicky, M., Pavalath, A.E., (1995) Chemistry of organic Fluorine Compounds II.A Critical Review, American Chemical Society, Washigton, DC.
- Reference2
Banks, R. E., Smart, B. E., Tatlow, J. C., (1994), Organoflourine Chemistry: Principalsand Applications, Plenum Press, New York.
- Reference3
Edwards, P. N., (1994) Uses of Flourine in Chemotherapyin Organoflouine Chemistry:Principles and Applications, Plenum Press, New York.
- Reference4
Ankersen, M., Peschke, B., Hansen, S. B., Hansen, T. K., (1997) Investigation of bioisosters of the growth hormone secretagogue L-692,429, Bioorg. Med. Chem. Lett. 7, 1293-1298.
- Reference5
Revesz, L., Blum, E., E. Di Padova, T., Buhl, R., Feifel H., Gram, P., Hiestand, U., Manning, U., Rucklin G., (2004) Novel p38 inhibitors with potent oral efficacy in several models of rheumatoid arthritis, Bioorg. Med. Chem. Lett. 14 3595-3599.
- Reference6
Lin F. C., Yang S., Chang, J. C., Y., Kuo, C. S., Lee, R. M., Huang, J. L., (2005), Synthesis and anticancer activity of benzyloxybenzaldehyde derivatives against HL-60 cells, Bioorg. Med. Chem. 13, 1537-1544.
- Reference7
Xuanand, X., Zhai, C., Quantum chemical studies of FT-IR and Raman spectra of methyl 2, 5- dichlorobenzoate, (2011) Spectrochim. Acta A. 79 1663-1668.
- Reference8
Glendening, P. E. D., Reed, A. E., Carpenter, J. E., Weinhold, F., (1998) NBO Version 3.1, Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison.
- Reference9
Asif, F. B., Khan, F. L. A., Muthu, S., Raja, M., (2021) Computational evaluation on molecular structure ( Monomer , Dimer ), RDG , ELF , electronic ( HOMO-LUMO , MEP ) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies. Comput. Theor. Chem. 1198, 113169.
- Reference10
Fathima, R. B., Prasana, J. C., Muthu, Abraham, C. S., (2019) Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir: A potential antiviral drug. Comput. Biol. Chem. 78, 9–17.
- Reference11
Frisch, M.J., Trucks G.W., Schlegel, H.B., Scuseria G.E., Robb M.A., Cheeseman J.R.,Ortiz J.V., Cioslowski J, Fox D.J., (2009) Gaussian 09, Revision A.02,.Gaussian, Inc.,Wallingford CT.
- Reference12
Viana Nunes, A. M., das Chagas Pereira de Andrade, F., Filgueiras, L. A., de Carvalho Maia, O. A., Cunha, R. L. O. R., Rodezno, S. V. A., Maia Filho, A. L. M., de Amorim Carvalho, F. A., Braz, D. C., & Mendes, A. N. (2020). preADMET analysis and clinical aspects of dogs treated with the Organotellurium compound RF07: A possible control for canine visceral leishmaniasis? Environmental Toxicology and Pharmacology, 80(April 2019). https://doi.org/10.1016/j.etap.2020.103470
- Reference13
Berman, M. H., J. Westbrook, Z. Feng, Gilliland G., Bhat T. N., Weissig H., Shindyalov I. N., Bourne P. E., (2000), The protein data bank, Nucleic Acids Res. 28 235- 242.
- Reference14
Morris, G. M., Huey R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., Olson A. J., (2009) AutoDock4 and AutoDockTools 4: Automated docking with selective receptor flexibility, J. Comput. Chem. 16 2785-2791.
- Reference15
The PyMOL Molecular Graphics System, Version 1. 5.0.4, Schrodinger, LLC, 2009.
- Reference16
Al-Zaqri, N., Pooventhiran T., Alsalme A., Warad I., John A. M., Thomas R., (2020) Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins, J. Mol. Liq. 318 114082. https://doi.org/10.1016/j.molliq.2020.114082.
- Reference17
Thomas, R., Hossain, M., Mary, Y.S., Resmi, K.S., S. Armaković, S.J. Armaković, A.K. Nanda, V.K. Ranjan, G. Vijayakumar, C. Van Alsenoy, (2018) Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations, J. Mol. Struct. 1158 156–175. https://doi.org/10.1016/j.molstruc.2018.01.021.
- Reference18
Pandey, M., Muthu, S., Nanje Gowda N. M., (2017) Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies, J. Mol. Struct. 1130, 511–521. https://doi.org/https://doi.org/10.1016/j.molstruc.2016.10.064.
- Reference19
Manjusha, P., Prasana J.C., Muthu S., Rizwana B.F., (2019) A computational and spectroscopic interpretation (FT-IR, FT-Raman, UV–vis and NMR) with molecular docking studies on 3-carboxy-2-hydroxy-N, N, N-trimethyl-1-propanaminium hydroxide: A pharmaceutical drug, Chem. Data Collect. 20, 100191. https://doi.org/10.1016/j.cdc.2019.100191.
- Reference20
Jeeva S., Muthu S., Tamilselvan S., Caroline M.L., Purushothaman P., Sevvanthi S., Vinitha G., Mani G., Growth, spectroscopic studies, and third order non-linear optical analysis of an organic dicarboxylic acid based single crystal: Urea Oxalic acid, Chinese J. Phys. 56 (2018) 1449–1466. https://doi.org/10.1016/j.cjph.2018.05.021.
- Reference21
Politzer, P., Truhlar D., (2013) Chemical Applications of Atomic and MolecularElectrostatic Potentials: Reactivity, Structure, Scattering, and Energetics of Organic, Inorganic, and Biological Systems, Springer Science Business Media.
- Reference22
Murray, J.S., Sen K., (1996)Molecular Electrostatic Potentials Conceptsand Applications, Elsevier Science B.V., Amsterdam.
- Reference23
Shah, U., Patel, S., Patel, M., Gandhi, K., Patel, A., (2020), Identification of chalcone derivatives as putative non-steroidal aromatase inhibitors potentially useful against breast cancer by molecular docking and ADME prediction, Indian J. Chem. -Section B. 59 283–293.
- Reference24
Psimadas, D., Georgoulias P., Valotassiou, V., Loudos, G., (2012), Molecular Nanomedicine Towards Cancer:, J. Pharm. Sci. 101, 2271–2280. https://doi.org/10.1002/jps.
- Reference25
Abraham, C.S., Muthu, S., Prasana, J.C., Armaković, S.J., Armaković, S., Rizwana, F. B., B.G. Ben, (2018) Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug, Comput. Biol. Chem. 77 131–145. https://doi.org/10.1016/j.compbiolchem.2018.08.010.
- Reference26
Thomas, R., Mary, Y.S., Resmi, K.S., Narayana, B., Sarojini, B.K., Vijayakumar, G., Van Alsenoy, C., (2020) Two neoteric pyrazole compounds as potential anti-cancer agents : Synthesis , electronic structure , physico-chemical properties and docking analysis, J. Mol. Struct. 1181, 455–466. https://doi.org/10.1016/j.molstruc.2019.01.003.
- Reference27
Thomas, R., Mary, Y.S., Resmi, K.S., Narayana, B., Sarojini, B.K., Vijayakumar, G., Van Alsenoy, C., (2020) Two neoteric pyrazole compounds as potential anti-cancer agents : Synthesis , electronic structure , physico-chemical properties and docking analysis, J. Mol. Struct. 1181, 455–466. https://doi.org/10.1016/j.molstruc.2019.01.003.
- Reference28
Pooventhiran, T., Bhattacharyya, U., Rao, D.J., Chandramohan, V., Karunakar, P., Irfan, A., Mary, Y.S., Thomas, R., (2020) Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate, Struct. Chem. 31, 2475–2485. https://doi.org/10.1007/s11224-020-01607-8.
- Reference29
Thomas, R., Mary, Y.S., Resmi, K.S., Narayana, B., Sarojini, S. B. K., Armaković, S.,. Armaković, S. J, Vijayakumar, G., Van Alsenoy, C., Mohan, B.J., (2019) Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential, J. Mol. Struct. 1181, 599–612. https://doi.org/10.1016/j.molstruc.2019.01.014.
- Reference30
Thamarai, A., Vadamalar, R., Raja, M., Muthu, S., Narayana, B., Ramesh, P., Sevvanthi, S., Aayisha, S., (2020), Molecular structure conformational analyses, solvent-electronic studies through theoretical studies and biological profiling of (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one, J. Mol. Struct. 1202 127349. https://doi.org/10.1016/j.molstruc.2019.127349.