دراسة الفعالية الكيميائية للأسبرين باستخدام نظرية الدالة الوظيفية للكثافة: تاثير المجاميع المعوضة

Altay D, Pamukçu Ö, Baykan A, Üzüm K, Arslan D. Aspirin-induced hepatotoxicity and anemia in children with acute rheumatic fever. Turk J Pediatr. 2021; 63(2): 193-9. https://doi.org/10.24953/turkjped.2021.02.002.

Al-Timimi ZK. Effect of Aspirin drug in Liver tissue of swiss white mice Mus musculus. Baghdad Sci J. 2014; 11(3): 1089-1093. https://doi.org/10.21123/bsj.2014.11.3.1089-1093.

Davidson KW, Barry MJ, Mangione CM, Cabana M, Chelmow D, Coker TR, et al. Aspirin use to prevent cardiovascular disease: US Preventive Services Task Force recommendation statement. J Am Med Assoc. 2022; 327(16): 1577-84. https://doi.org/10.1001/jama.2022.4983.

Mortensen MB, Nordestgaard BG. Elevated LDL cholesterol and increased risk of myocardial infarction and atherosclerotic cardiovascular disease in individuals aged 70–100 years: a contemporary primary prevention cohort. Lancet. 2020; 396(10263): 1644-52. https://doi.org/10.1016/S0140-6736(20)32233-9.

Formosa LE, Maghool S, Sharpe AJ, Reljic B, Muellner-Wong L, Stroud DA, et al. Mitochondrial COA7 is a heme-binding protein with disulfide reductase activity, which acts in the early stages of complex IV assembly. Proc Natl Acad Sci. 2022; 119(9): e2110357119. https://doi.org/10.1073/pnas.2110357119.

Lucotti S, Cerutti C, Soyer M, Gil-Bernabé AM, Gomes AL, Allen PD, et al. Aspirin blocks formation of metastatic intravascular niches by inhibiting platelet-derived COX-1/thromboxane A 2. J Clin Invest. 2019; 129(5): 1845-62. https://doi.org/10.1172/JCI121985.

Ye N, Yang Z, Liu Y. Applications of density functional theory in COVID-19 drug modeling. Drug Discov Today. 2021; 27(5): 1411–1419. https://doi.org/10.1016/j.drudis.2021.12.017.

Kubba RM, Kadhim MM. Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods. Baghdad Sci J. 2021; 18(4): 1249-1260. https://doi.org/10.21123/bsj.2021.18.4.1249.

Reddyrajula R, Dalimba U. The bioisosteric modification of pyrazinamide derivatives led to potent antitubercular agents: Synthesis via click approach and molecular docking of pyrazine-1, 2, 3-triazoles. Bioorg Med Chem Lett. 2020; 30(2): 126846. https://doi.org/10.1016/j.bmcl.2019.126846.

Zhou C, Yang Z, Zhang L, Dong E, He Z, Liu X, et al. Self-assembled nano-vesicles based on mPEG-NH2 modified carboxymethyl chitosan-graft-eleostearic acid conjugates for delivery of spinosad for Helicoverpa armigera. React Funct Polym. 2020; 146: 104438. https://doi.org/10.1016/j.reactfunctpolym.2019.104438.

Selvakumari S, Irfan A, Muthu S. Solvent–solute interactions, electronic properties, topological and biological explorations of 6-Bromo-7-methylimidazo [1, 2-a] pyridine. J Mol Liq. 2023; 376: 121437. https://doi.org/10.1016/j.molliq.2023.121437.

Edache EI, Uzairu A, Mamza PA, Shallangwa GA, Azam M, Min K. Methimazole and propylthiouracil Design as a Drug for Anti-Graves' Disease: Structural Studies, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking, Molecular Dynamics Simulations, and Design as a Drug for Anti-Graves' Disease. J Mol Struct. 2023; 1289: 135913. https://doi.org/10.1016/j.molstruc.2023.135913.

Kirouani I, Hellal A, Madani A, Layaida H, Haddadi I, Bouchama A, et al. Phosphonylated p-aminophenol derivatives: Microwave Assisted Synthesis, Density Functional Theory study and biological activities evaluation. J Mol Struct. 2023; 1290: 135916. https://doi.org/10.1016/j.molstruc.2023.135916.

Jacques AA, Soleymane K, Sékou D, Sawaliho BE-H. Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP). Comput Chem.. 2022; 10(1): 1-18. https://doi.org/10.4236/cc.2022.101001.

Sehrawat R, Tyagi D, Bera MK, Mittal R, Pandey S, Singh O, et al. DFT vibrational frequencies studies of acetyl-salicylic acid and Paracetamol. Mater Today Proc. 2022; 49: 3151-4. https://doi.org/10.1016/j.matpr.2020.11.158.

Mohammed HT, Kamil AM, Abduljalil HM, Abbas A, Drea A, Al-Seady MA. Degradation of Indigo Dye Using Quantum Mechanical Calculations. Baghdad Sci J. 2023; 20(4): 1352-1358. https://doi.org/10.21123/bsj.2023.7380.

Arulaabaranam K, Muthu S, Mani G, Irfan A. Conformational study, FT-IR, FT-Raman, solvent effect on UV–Vis, charge transfer and protein–ligand interactions of Methyl-2-pyrazinecarboxylate. J Mol Liq. 2021; 341: 116934. https://doi.org/10.1016/j.molliq.2021.116934.

Alsalme A, Pooventhiran T, Al-Zaqri N, Rao DJ, Rao SS, Thomas R. Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity. J Mol Model. 2020; 26(12): 1-17. https://doi.org/10.1007/s00894-020-04603-1.

Al‐Janabi AS, Al‐Bayati AF, ALtaie OA, Elzupir AO, Yousef TA. Co (II), Ni (II), and Zn (II) complexes of 5‐methyl‐1, 3, 4‐oxadiazol‐2‐amine Schiff base as potential heat shock protein 90 inhibitors: Spectroscopic, biological activity, density functional theory, and molecular docking studies. Appl Organomet Chem. 2022; 36(12): e6899. https://doi.org/10.1002/aoc.6899.

Bravanjalin Subi E, Arul Dhas D, Balachandran S, Hubert Joe I. Crystal Growth, Structural, Vibrational, Effects of Hydrogen Bonding (CH… O and CH… N), Chemical Reactivity, Antimicrobial Activity, Inhibitory Effects and Molecular Dynamic Simulation of 4-Methoxy-N-(Nitrobenzylidene)-Aniline. Polycycl Aromat Compd. 2023; 43(3): 2690-744. https://doi.org/10.1080/10406638.2022.2052116.

Ebrahimian J, Khayatkashani M, Soltani N, Yousif QA, Salavati-Niasari M. Catechin mediated green synthesis of Au nanoparticles: Experimental and theoretical approaches to the determination HOMO-LUMO energy gap and reactivity indexes for the (+)-epicatechin (2S, 3S). Arab J Chem. 2022; 15(5): 103758. https://doi.org/10.1016/j.arabjc.2022.103758.

Hussein HA, Fadhil GF. Theoretical investigation of para amino-dichloro chalcone isomers. Part II: A DFT structure–stability study of the FMO and NLO properties. ACS Omega. 2023; 8(5): 4937-53. https://doi.org/10.1021/acsomega.2c07148.

Yu X, Cao Y, Li Y, Cui J, Sun C. Substituent effect induced the distinctive ESIPT reaction and photophysical property of N-salycilidene-5-chloroaminopyridine. J Mol Struct. 2022; 1250: 131923. https://doi.org/10.1016/j.molstruc.2021.131923.

Elmorsy MR, Abdel-Latif E, Gaffer HE, Badawy SA, Fadda AA. Theoretical studies, anticancer activity, and photovoltaic performance of newly synthesized carbazole-based dyes. J Mol Struct. 2022; 1255: 132404. https://doi.org/10.1016/j.molstruc.2022.132404.

de Souza TNV, de Carvalho SML, Vieira MGA, da Silva MGC, Brasil DdSB. Adsorption of basic dyes onto activated carbon: experimental and theoretical investigation of chemical reactivity of basic dyes using DFT-based descriptors. Appl Surf Sci. 2018; 448: 662-70. https://doi.org/10.1016/j.apsusc.2018.04.087.

Inah BE, Louis H, Benjamin I, Unimuke TO, Adeyinka AS. Computational study on the interactions of functionalized C24NC (NC= C,–OH,–NH2,–COOH, and B) with chloroethylphenylbutanoic acid. Can J Chem. 2022; 101(1): 0181. https://doi.org/10.1139/cjc-2022-0181.

Tacconelli S, Contursi A, Falcone L, Mucci M, D'Agostino I, Fullone R, et al. Characterization of cyclooxygenase-2 acetylation and prostanoid inhibition by aspirin in cellular systems. Biochem Pharmacol. 2020; 178: 114094. https://doi.org/10.1016/j.bcp.2020.114094.

Kamil AM, Mohammed HT, Balakit AA, Hussein FH, Bahnemann DW, El-Hiti GA. Synthesis, characterization and photocatalytic activity of carbon nanotube/titanium dioxide nanocomposites. Arab J Sci Eng. 2018; 43(1): 199-210. https://doi.org/10.1007/s13369-017-2861-z.