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.
Ankara Üniversitesi Eczacılık Fakültesi Dergisi-Cover
  • ISSN: 1015-3918
  • Yayın Aralığı: Yılda 3 Sayı
  • Başlangıç: 2016
  • Yayıncı: Ankara Üniversitesi Eczacılık Fakültesi
Sayıdaki Diğer Makaleler

KATI LİPİT NANOPARTİKÜLLER VE BEYNE ÖZGÜ İLAÇ TAŞIYICI SİSTEM OLARAK UYGULAMALARI

Mahmut Ozan TOKSOY, Fahriye Figen TIRNAKSIZ

HPTLC İLE CALOTROPIS GIGANTEA VE CALOTROPIS PROCERA YAPRAĞINDAKİ β-SİTOSTEROLÜN TANIMLANMASI VE MİKTAR TAYİNİ

Shripad BAİRAGİ, Prashant GHULE, Ritu GİLHOTRA

KULLANILMIŞ KOZMETİK ÜRÜNLERDEN İZOLE EDİLEN AEROP BAKTERİLER VE ANTİBİYOTİK DİRENCİNİN DEĞERLENDİRİLMESİ

Ömer AKGÜL, Kadir BAKAN

BAZI NAFTOKİNON TÜREVLERİ İLE İLAÇ MADDELERİ ARASINDAKİ ETKİLEŞİM ÜRÜNLERİNİN YAPISININ İNCELENMESİ

Anastasiia DONCHENKO, Kateryna MİEDVİEDİEVA, Oleksii VOSKOBOINIK, Svitlana VASYUK, Serhii KOVALENKO

TRİİYODOANİLİN’İN SENTEZLENMESİ, NANOSÜSPANSİYONLARININ HAZIRLANMASI, İN VİTRO KARAKTERİZASYONU VE RADYOKONTRAST ÖZELLİKLERİNİN İNCELENMESİ

Mehmet KOCA, Emrah ÖZAKAR, Rukiye SEVİNÇ ÖZAKAR

CuO VE GRAFİT TOZUNA DAYALI ELEKTROKİMYASAL NANOSENSÖR İMALATI VE GERÇEK NUMUNELERDE OP (ORGANOFOSFOR) PESTİSİTLERİNİN ESER MADDE ANALİZİ İÇİN UYGULAMASI

Ratnesh DAS, Aayushı CHANDERIYA

İNFANTİL KOLİKLİ BİR BEBEKTE ELMA YAĞI NEDENLİ UYKUYA EĞİLİM

Ayşegül BÜKÜLMEZ, Ayşegül KÖROĞLU, Zeynep YEŞİLDAĞ, Gülmira ÖZEK

RV1463 OLASI KORUNMUŞ ATP BAĞLAYICI PROTEİNİN HESAPLAMALI YAKLAŞIMLA MOLEKÜLER TEMEL BÜTÜNLEŞTİRİCİ ANALİZİ

Md Amjad BEG, Mustafa SEVİNDİK, Shahid HAİDER, Preeti SONİ, Priya BHATİA, Shahzul HASAN, Richa YADAV, Fareeda ATHAR

PULMONER ARTERİYEL HİPERTANSİYON TEDAVİSİNDE GÜNCEL YAKLAŞIMLAR

Cenk YILDIZ, Burcu DEVRİM

İLAÇ KEŞFİ VE GELİŞTİRİLMESİNDE YAPAY ZEKÂ

İrem Nur ÇELİK, Firdevs Kübra ARSLAN, Ramazan TUNÇ, İlkay YILDIZ