A foundational theoreticalAl₁₂E₁₂(E = N, P) adsorption and quinolone docking study: cage–quinolone pairs, optics and possible therapeutic and diagnostic applications

References

• Abd–Alla, H. I., Shaaban, M., Shaaban, K. A., Abu–Gabal, N. S., Shalaby, N. M. M., & Laatsch, H. (2009). New bioactive compounds from Aloe hijazensis. Natural Product Research, 23(11), 1035–1049.
   PubMed Web of Science ®Google Scholar
• Aghaei, M., Ramezanitaghartapeh, M., Javan, M., Hoseininezhad-Namin, M. S., Mirzaei, H., Rad, A. S., Soltani, A., Sedighi, S., Lup, A. N. K., Khori, V., Mahon, P., & Heidari, F. (2021). Investigations of adsorption behavior and anti-inflammatory activity of glycine functionalized Al12N12 and Al12ON11 fullerene-like cages. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 246, 119023. https://doi.org/10.1016/j.saa.2020.119023
   PubMed Web of Science ®Google Scholar
• Alexander, P. E., Debono, V. B., Mammen, M. J., Iorio, A., Aryal, K., Deng, D., & Alhazzani, W. J. (2020). COVID-19 coronavirus research has overall low methodological quality thus far: case in point for chloroquine/hydroxychloroquine. Journal of Clinical Epidemiology, 123, 120–126.
   PubMed Web of Science ®Google Scholar
• Al–Otaibi, J. S. (2020). Detailed quantum mechanical studies on bioactive benzodiazepine derivatives and their adsorption over graphene sheets. Spectrochimica Acta A, 235, 118333. https://doi.org/10.1016/j.saa.2020.118333
   PubMed Web of Science ®Google Scholar
• Al–Otaibi, J. S., Almuqrin, A. H., Mary, Y. S., & Mary, Y. S. (2020a). Comprehensive quantum mechanical studies on three bioactive anastrozole based triazole analogues and their SERS active graphene complex. Journal of Molecular Structure, 1217, 128388. https://doi.org/10.1016/j.molstruc.2020.128388
   Web of Science ®Google Scholar
• Al–Otaibi, J. S., Mary, Y. S., Armakovic, S., & Thomas, R. (2020b). Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT. Journal of Molecular Structure, 1202, 127316. https://doi.org/10.1016/j.molstruc.2019.127316
   Web of Science ®Google Scholar
• Al–Otaibi, J. S., Mary, Y. S., Mary, Y. S., Kaya, S., Serdaroglu, G. (2021a). DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene–like nanocages, X12Y12 (X = Al, B, and Y = N, P). Journal of Biomolecular Structure and Dynamics, 1–14. https://doi.org/10.1016/j.molstruc.2020.128601
   Google Scholar
• Al–Otaibi, J. S., Mary, Y. S., Mary, Y. S., & Serdaroglu, G. (2021b). Adsorption of adipic acid in Al/BN/P nanocages: DFT investigations. Journal of Molecular Modelling, 27(4), 1–7.
   Web of Science ®Google Scholar
• Angajala, G., Aruna, V., & Subashini, R. (2020). An efficient nano–copper catalyzed base–free Knoevenagel condensation: A facile synthesis, molecular modeling simulations, SAR and hypoglycemic studies of new quinoline tethered analogues as PPARy agonists, Journal of Molecular Structure, 1220, 128601.
   Web of Science ®Google Scholar
• Arslan, B. S., Arkan, B., Gezgin, M., Derin, Y., Avcı, D., Tutar, A., Nebioğlu, M., & Şişman, İ. (2021). The improvement of photovoltaic performance of quinoline–based dye–sensitized solar cells by modification of the auxiliary acceptors. Journal of Photochemistry and Photobiology, A: Chemistry, 404, 112936. https://doi.org/10.1016/j.jphotochem.2020.112936
   Web of Science ®Google Scholar
• Azarakhshi, F., Shahab, S., Kaviani, S., & Sheikhi, M. (2021). Investigation of adsorption of sulfanilamide drug on surfaces of the B12N12 and Al12N12 fullerenes: A DFT study. Letters in Organic Chemistry, 18, 640––6559.
   Web of Science ®Google Scholar
• Bader, R. F. W. (1990). Atoms in molecules: a quantum theory. Oxford University Press.
   Google Scholar
• Baei, M. T., Lemeski, E. T., & Soltani. (2017). A DFT study of the adsorption of H2O2 inside and outside Al12N12nano––cage Russian. The Journal of Physical Chemistry A, 91, 1527–1534.
   Web of Science ®Google Scholar
• Bandoli, G., Dolmella, A., Tisato, F., Porchia, M., & Refosco, F. (2009). Mononuclear six coordinated Ga(III) complexes, a comprehensive survey. Coordination Chemistry Reviews, 253(1–2), 56–77. https://doi.org/10.1016/j.ccr.2007.12.001
   Web of Science ®Google Scholar
• Beheshtian, J., Peyghan, A. A., & Bagheri, Z. (2012). Quantum chemical study of fluorinated AlN nano–cage. Applied Surface Science, 259, 631–636.
   Web of Science ®Google Scholar
• Chang, L., Zhang, Y., Gan, L., Xu, H., Yan, N., Liu, R., & Rittmann, B. (2014). Internal loop photo–biodegradation reactor used for accelerated quinoline degradation and mineralization. Biodegradation, 25(4), 587–594. https://doi.org/10.1007/s10532-014-9683-4
   PubMed Web of Science ®Google Scholar
• Chen, Y.-L., Fang, K.-C., Sheu, J.-Y., Hsu, S.-L., & Tzeng, C.-C. (2001). Synthesis and antibacterial evaluation of certain quinoline derivatives. Journal of Medicinal Chemistry, 44(14), 2374–2377.
   PubMed Web of Science ®Google Scholar
• Chen, R., Mintseris, J., Janin, J., & Weng, Z. J. (2003). A protein-protein docking benchmark. Proteins. Structure, Function, & Bioinformatics, 52(1), 88–91. https://doi.org/10.1002/prot.10390
   PubMed Web of Science ®Google Scholar
• Connolly, M. L. (1983). Analytical molecular surface calculation. Journal of Applied Crystallography, 16(5), 548–558. https://doi.org/10.1107/S0021889883010985
   Web of Science ®Google Scholar
• da Silva, R. R., Ramalho, T. C., Santos, J. M., & Figueroa–Villar, J. D. A. (2006). On the limits of highest-occupied molecular orbital driven reactions: the frontier effective-for-reaction molecular orbital concept. The Journal of Physical Chemistry. A, 110(3), 1031–1040. https://doi.org/10.1021/jp054434y
   PubMed Web of Science ®Google Scholar
• de Erausquin, G. A., Snyder, H., Carrillo, M., Hosseini, A. A., Brugha, T. S., & Seshadri, S. (2021). The chronic neuropsychiatric sequelae of COVID–19: The need for a prospective study of viral impact on brain functioning the CNS SARS–CoV–2 Consortium. Alzheimer's Dementia, 17, 1056–1065.
   PubMed Web of Science ®Google Scholar
• de Lima, W. E. A., Pereira, A. F., de Castro, A. A., da Cunha, E. F F., & Ramalho, T. C. (2016). Flexibility in the molecular design of acetylcholinesterase reactivators: probing representative conformations by chemometric techniques and docking/QM calculations. Letters in Drug Design & Disovery, 13(5), 360–371.
   Web of Science ®Google Scholar
• Dennington, R., Keith, T. A., & Millam, J. M. (2016). GaussView, Version 6.1. Semichem Inc.
   Google Scholar
• Dos Santos, G. C., Oliveira, E. F., Lavarda, F. C., & da Silva–Filho, L. C. (2019). Designing new quinoline–based organic photosensitizers for dye–sensitized solar cells (DSSC): a theoretical investigation. Journal of Molecular Modeling, 25(3), 75–87.
   PubMed Web of Science ®Google Scholar
• D'Souza, V. T., Nayak, J., D'Mello, D. E., & Dayananda, P. (2021). Synthesis and characterization of biologically important quinoline incorporated triazole derivatives. Journal of Molecular Structure, 1229, 129503. https://doi.org/10.1016/j.molstruc.2020.129503
   Web of Science ®Google Scholar
• Duhovny, D., Nussinov, R., & Wolfson, H. J. (2000). Efficient unbound docking of rigid molecules. In Gusfield, et al. (Eds.), Proceedings of the second workshop on algorithms in bioinformatics (WABI). Lecture Notes in Computer Science (vol. 2452, 185–200). Springer Verlag.
   Google Scholar
• Edmont, D., Rocher, R., Plisson, C., & Chenault, J. (2000). Synthesis and evaluation of quinoline carboxyguanidines as antidiabetic agents. Bioorganic & Medicinal Chemistry Letters, 10(16), 1831–1834.
   PubMed Web of Science ®Google Scholar
• For the structure of 6VW1, kindly see reference, Shang, J., Ye, G., Shi, K., Wan, Y., Luo, C., Aihara, H., Geng, Q., Auerbach, A., & Li, F. (2020). Structural basis of receptor recognition by SARS-CoV-2. Nature 22, 221–224. https://doi.org/10.1038/s41586-020-2179-y
   Google Scholar
• For the structure of 6VYO kindly see reference, Chang, C., Michalska, K., Jedrzejczak, R., Maltseva, N., Endres, M., Godzik, A., Kim, Y., & Joachimiak, A. (2020). Crystal structure of RNA binding domain of nucleocapsid phosphoprotein from SARS coronavirus 2, RCSB PDB. https://doi.org/10.2210/pdb6vyo/pdb.
   Google Scholar
• For the structure of 6WKQ kindly see reference, Rosas-lemus, M., Minasov, G., Shuvalova, L., Inniss, N. L., Kiryukhina, O., Brunzelle, J., & Satchell, K. J. F. (2020). High resolution structures of the SARS-CoV-2 2’-O-methyltransferase reveal strategies for structure based inhibitor design. Science Signaling, 13(651), eabe1202. https://doi.org/10.1126/scisignal.abe1202.
   Google Scholar
• For the structure of 7AD1 kindly see reference, Juraszek, J., Rutten L., Blokland, S., Bouchier, P., Voorzaat, R., Ritschel, T., Bakkers, M. J. G., Renault, L. L. R., & Langedijk, J. P. M. (2021). Stabilizing the closed SARS-CoV-2 spike trimer. Nature Communications, 12, 244. https://doi.org/10.1038/s41467-020-20321-x.
   PubMed Web of Science ®Google Scholar
• For the structure of 7AOL kindly see reference, Guenther, S., Reinke, P., & Oberthuer, D. (2021). X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science 372, 642–646. https://doi.org/10.1126/science.abf7945.
   PubMed Web of Science ®Google Scholar
• For the structure of 7B3C kindly see reference, Kokic, G., Hillen, H. S., Tegunov, D., Dienemann, C., Seitz, F., Schmitzova, J., Farnung, L., Siewert, A., Hobartner, C., & Cramer, P. (2021). Mechanism of SARS-CoV-2 polymerase stalling by remdesivir, Nature Communications, 12, 279. https://doi.org/10.1038/s41467-020-20542-0. https://doi.org/10.1093/bib/bbaa378
   PubMed Web of Science ®Google Scholar
• Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Petersson, G. A., Nakatsuji, H., Li, X., Caricato, M., Marenich, A. V., Bloino, J., Janesko, B. G., Gomperts, R., Mennucci, B., Hratchian, H. P., Ortiz, J. V., … Fox, D. J. (2016). Gaussian 16, Revision A.03. Gaussian, Inc.
   Google Scholar
• Fu, J., Yao, K., Chang, Y., Li, B., Yang, L., & Xu, K. (2019). A novel colorimetric-fluorescent probe for Al3+ and the resultant complex for F- and its applications in cell imaging. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 222, 117234. https://doi.org/10.1016/j.saa.2019.117234
   PubMed Web of Science ®Google Scholar
• Ghosh, S., Pal, S., Praveena, K. S. S., & Mareddy, J. (2020). 2–Chloro–7–methyl–3–((4–((p–tolyloxy)methyl)–1H–1,2,3–triazol–1–yl)methyl)quinoline: Crystal structure, hydrogen bonding and anti–bacterial activity. Journal of Molecular Structure, 1212, 128137. https://doi.org/10.1016/j.molstruc.2020.128137
   Web of Science ®Google Scholar
• Guo, F., Li, S. C., Wang, L., & Zhu, D. (2012). Protein-protein binding site identification by enumerating the configurations, BMC Bioinformatics 13, 158. http://www.biomedcentral.com/1471-2105/13/158.
   PubMed Web of Science ®Google Scholar
• Guo, X., Li, Y. L., Liu, Y. F., Guo, H. Y., & Wang, Y. C. (2010). Synthesis and in vitro antibacterial activities of 7–(3–aminopyrrolo[3,4–c]pyrazol–5–(2H,4H,6H)–yl)quinolone derivatives. Chinese Chemical Letters, 21(10), 1141–1144. https://doi.org/10.1016/j.cclet.2010.06.011
   Web of Science ®Google Scholar
• Gupta, A., Kumar, S., Kumar, R., Choudhary, A. K., Kumari, K., Singh, P., & Kumar, V. J. C. (2020). COVID‐19: Emergence of infectious diseases, nanotechnology aspects, challenges, and future perspectives. ChemistrySelect, 5(25), 7521.
   PubMed Web of Science ®Google Scholar
• Ha, Y., Murale, D. P., Yun, C., Manjare, S. T., Kim, H., Kwak, J., Lee, Y. S., & Churchill, D. G., (2015). H+–assisted fluorescent differentiation of Cu+ and Cu2+: effect of Al3+–induced acidity on chemical sensing and generation of two novel and independent logic gating pathways, Chemical Communications, 51, 6357–6360. DOI10.1039/c4cc10025e. https://doi.org/10.1039/c4cc10025e
   PubMed Web of Science ®Google Scholar
• Ha, Y., Tsay O. G., & Churchill, D. G. (2011). A tutorial and mini–review of the ICP–MS technique for determinations of transition metal ion and main group element concentration in the neurodegenerative and brain sciences, Monatshefte Für Chemie, 142, 385–398. https://doi.org/10.1007/s00706-010-0438-6
   Web of Science ®Google Scholar
• Http. (2021). https://www.cnbc.com/2021/10/01/merck––to––seek––emergency––authorization––for––oral––covid––19––treatment.html#:∼:text=Merck%20has%20already%20begun%20producing%20molnupiravir.%20The%20pharmaceutical,use%20authorization%20or%20full%20approval%20from%20the%20FDA.
   Google Scholar
• Jampilek, J., Musiol, R., Finster, J., Pesko, M., Carroll, J., Kralova, K., Vejsova, M., O'Mahony, J., Coffey, A., Dohnal, J., & Polanski, J. (2009). Investigating biological activity spectrum for novel styrylquinazoline analogues. Molecules (Basel, Switzerland), 14(10), 4246–4265. https://doi.org/10.3390/molecules14104246
   PubMed Web of Science ®Google Scholar
• Khan, S., Asiri, A., Al-Thaqafy, S., Faidallah, H., & El-Daly, S. (2014). Synthesis, characterization and spectroscopic behavior of novel 2-oxo-1,4-disubstituted-1,2,5,6-tetrahydrobenzo[h]quinoline-3-carbonitrile dyes. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 133, 141–148. https://doi.org/10.1016/j.saa.2014.05.013
   PubMed Web of Science ®Google Scholar
• Kim, A., Lee, H., Yun, D., Jung, U., Kim, K.-T., & Kim, C. (2020). Developing a new chemosensor targeting zinc ion based on two types of quinoline platforms. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 241, 118652. https://doi.org/10.1016/j.saa.2020.118652
   PubMed Web of Science ®Google Scholar
• Kipnis, J., Derecki, N. C., Yang, C., & Scrable, H. (2008). Immunity and cognition: what do age–related dementia, HIV–dementia and 'chemo–brain' have in common? Trends in Immunology, 29, 455–463. https://doi.org/10.1016/j.it.2008.07.007
   PubMed Web of Science ®Google Scholar
• Krishnakumar, V., & Ramasamy, R. (2005). DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 61(4), 673–683.
   PubMed Web of Science ®Google Scholar
• Kumar, D., Kumari, K., Vishvakarma, V. K., Jayaraj, A., Kumar, D., & Ramappa, V. K. (2020). Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID–19 using docking and molecular dynamics simulation. J Biomol Struct Dyn., 39(13), 4671-4685. doi:10.1080/07391102.2020.1779131
   Google Scholar
• La Porta, F. A., Ramalho, T. C., Santiago, R. T., Rocha, M. V., & da Cunha, E. F F. (2011). Orbital signatures as a descriptor of regioselectivity and chemical reactivity: the role of the frontier orbitals on 1, 3–dipolar cycloadditions. The Journal of Physical Chemistry A, 115(5), 824–833. https://doi.org/10.1021/jp108790w
   PubMed Web of Science ®Google Scholar
• Lakshi, A., Balachandran, V., & Janaki, A. (2011). Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of 5,7–dibromo–8–hydroxyquinoline and 5,7–dichloro–8–hydroxyquinoline based on density functional method. Journal of Molecular Structure, 1004, 51–66. https://doi.org/10.1016/j.saa.2004.05.030
   Web of Science ®Google Scholar
• Laskowski, R. A., Rullmann, J. A. C., MacArthur, M. W., Kaptein, R., & Thornton, J. M. (1996). AQUA and PROCHECK–NMR: programs for checking the quality of protein structures solved by NMR. Journal of Biomolecular NMR 8(4), 477–486.
   PubMed Web of Science ®Google Scholar
• Liu, H., Tan, Y., Dai, Q., Liang, H., Song, J., Qu, J., & Wong, W. –Y. (2018). A simple amide fluorescent sensor based on quinoline for selective and sensitive recognition of zinc (II) ions and bioimaging in living cells. Dyes Pigments, 158, 312–318. https://doi.org/10.1016/j.dyepig.2018.05.026
   Web of Science ®Google Scholar
• Liu, S. M., Wei, P. R., Wang, Y. Z., Santillan–Jimenez, E., Bakus, R. C., & Atwood, D. A. (2005). Use of a structurally characterized molecular cluster to form Yb3Al5O12 under ambient conditions. Main Group Chemistry, 4, 3–10. https://doi.org/10.1080/10241220500046059
   Web of Science ®Google Scholar
• Lu, T., & Chen, F. (2012). Multiwfn: a multifunctional wavefunction analyzer. Journal of Computational Chemistry, 33(5), 580–592. https://doi.org/10.1002/jcc.22885
   PubMed Web of Science ®Google Scholar
• Mahboobeh, K., & Elham, T. L. (2020). B12Y12 (Y:N,P) fullerene like cages for exemestane delivery; molecular modeling investigation. Journal of Molecular Structure, 128455.
   Web of Science ®Google Scholar
• Mary, Y. S., & Mary, Y. S. (2021). Utilization of doped/undoped graphene quantum dots for ultrasensitive detection of duphaston, a SERS platform. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 244, 118865.
   PubMed Web of Science ®Google Scholar
• Mary, Y. S., Mary, Y. S., Kratky, M., Vinsova, J., Baraldi, C., & Gamberini, M. C. (2021). DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity. Journal of Molecular Structure, 1232, 130034. https://doi.org/10.1016/j.molstruc.2021.130034
   Web of Science ®Google Scholar
• Mary, Y. S., Mary, Y. S., Resmi, K. S., & Thomas, R. (2019). DFT and molecular docking investigations of oxicam derivatives. Heliyon, 5(7), e02175. https://doi.org/10.1016/j.heliyon.2019.e02175
   PubMed Web of Science ®Google Scholar
• Mary, Y. S., Panicker,C. Y., Sapnakumari, M., Narayana, B., Sarojini, B. K., Al–Saadi, A. A., Van Alsenoy, C., War, J. A., & Fun H. K. (2015). Molecular structure, FT–IR, Vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1–[5–(4–Bromophenyl)–3–(4–fluorophenyl)–4,5–dihydro–1H–pyrazol–1–yl]ethanone. Spectrochimica Acta 136, 473–482. https://doi.org/10.1016/j.saa.2014.09.060
   PubMed Web of Science ®Google Scholar
• Michael, J. P. (2008). Quinoline, quinazoline and acridone alkaloids. Natural Product Reports, 25(1), 166–187.
   PubMed Web of Science ®Google Scholar
• Minville, J., Poulin, J., Dufresne, C., & Sturino, C. (2008). A general synthesis of quinolinones and benzothiazine 1,1–dioxides via ring closing metathesis. Tetrahedron Letters, 49(22), 3677–3681. https://doi.org/10.1016/j.tetlet.2008.03.144
   Web of Science ®Google Scholar
• Mishra, C. B., Pandey, P., Sharma, R. D., Malik, M. Z., Mongre, R. K., Lynn, A. M., Prasad, R., Jeon, R., & Prakasha, A. (2021) Identifying the natural polyphenol catchin as a multi–targeted agent against SARS–CoV–2 for the plausible therapy of COVID–19: an integrated computational approach. Briefings in Bioinformatics, 2, 1–15.
   PubMed Web of Science ®Google Scholar
• Mulon, J.-B., Destandau, E., Alain, V., Bardez, E. (2005). How can aluminium(III) generate fluorescence? Journal of Inorganic Biochemistry, 99(9), 1749–1755.
   PubMed Web of Science ®Google Scholar
• Mushtaque, M. J. (2015). Reemergence of chloroquine (CQ) analogs as multi–targeting antimalarial agents: a review. European Journal of Medicinal Chemistry, 90, 280–295. https://doi.org/10.1016/j.ejmech.2014.11.022
   PubMed Web of Science ®Google Scholar
• Musiol, R., Jampilek, J., Kralova, K., Richardson, D., Kalinowski, D., Podeszwa, B., Finster, J., Niedbala, H., Palka, A., & Polanski, J. (2007). Investigating biological activity spectrum for novel quinoline analogues. Bioorganic & Medicinal Chemistry, 15(3), 1280–1288. https://doi.org/10.1016/j.bmc.2006.11.020
   PubMed Web of Science ®Google Scholar
• Nayyar, A., Malde, A., Coutinho, E., & Jain, R. (2006). Synthesis, anti–tuberculosis activity and 3D–QSAR study of ring–substituted–2/4–quinoline carbaldehyde derivatives. Bioorganic & Medicinal Chemistry, 14(21), 7302–7310. https://doi.org/10.1016/j.bmc.2006.06.049
   PubMed Web of Science ®Google Scholar
• Nicolai, A., Sumpter, B. G., & Meunier, V. (2014). Tunable water desalination across graphene oxide framework membranes. Physical Chemistry Chemical Physics: PCCP, 16(18), 8646–8654. https://doi.org/10.1039/c4cp01051e
   PubMed Web of Science ®Google Scholar
• O'Boyle, N., Tenderholt, A., & Langner, K. (2008). CCLIB: a library for package-independent computational chemistry algorithms. Journal of Computational Chemistry, 29(5), 839–845. https://doi.org/10.1002/jcc.20823
   PubMed Web of Science ®Google Scholar
• Padash, R., Rahimi–Nasrabadi, M., Rad, A. S., Sobhani–Nasab, A., Jesionowski, T., and Ehrlich, H. (2019). A comparative computational investigation of phosgene adsorption on (XY) 12(X = Al, B and Y = N,P) nanoclusters: DFT investigations. Journal of Cluster Science, 30(1), 203–218.
   Web of Science ®Google Scholar
• Padash, R., Sobhani–Nasab, A., Rahimi–Nasrabadi, M., Mirmotahari, M., Ehrlich, H., Rad, A. S., & Peyravi, M. (2018). Is it possible to use X12Y12 (X = Al, B and Y = N,P) nanocages for drug delivery systems? A DFT study of the adsorption property of 4–aminopyridine drug. Applied Physics A, 124(9), 582. https://doi.org/10.1007/s00339-018-1965-y
   Web of Science ®Google Scholar
• Pape, K., Tamouza, R., Leboyer, M., & Zipp, F. (2019). Immunoneuropsychiatry — novel perspectives on brain disorders. Nature Reviews Neurology, 15, 317.
   PubMed Web of Science ®Google Scholar
• Politzer, P., & Murray, J. S. (1991). Protein (vol. 2), Adenine PressChapter 13.
   Google Scholar
• Prajapati, S. M., Patel, K. D., Vekariya, R. H., Panchal, S. N., & Patel, H. D. (2014). Recent advances in the synthesis of quinolines: a review. RSC Advances, 4, 24463–24476.
   Web of Science ®Google Scholar
• Rad, A. S., & Ayub, K. (2017), Adsorption of thiophene on the surfaces of X12Y12 (X = Al, B, and Y = N,P) nanoclusters; A DFT study, Journal of Molecular Liquids, 238, 303–309. https://doi.org/10.1016/j.jclinepi.2020.04.016
   Web of Science ®Google Scholar
• Rad, A. S., & Ayub, K. J. (2016). A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B. 12N12, and B12P12nano–cages. Journal of Alloys and Compounds, 672, 161–169.
   Web of Science ®Google Scholar
• Rad, A. S., Aghaei, S. M., Pazoki, H., Binaeian, E., & Mirzaei, M. (2018). Surface interaction of H2O and H2S onto Ca12O12 nanocluster: Quantum‐chemical analyses. Surface and Interface Analysis, 50(4), 411–419. https://doi.org/10.1002/sia.6382
   Web of Science ®Google Scholar
• Rad, A. S., Samipour, V., Movaghgharnezhad, S., Mirabi, A., Shahavi, M. H., & Moghadas, B. K. (2019). X12N12 (X = Al, B) clusters for protection of vitamin C; molecular modeling investigation. Surfaces and Interfaces, 15, 30–37. https://doi.org/10.1016/j.surfin.2019.02.001
   Web of Science ®Google Scholar
• Rad, A. S., Zareyee, D., Foukolaei, V. P., Moghadas B. K., & Peyravi, M. (2016). Study on the electronic structure of Al12N12and Al12P12fullerene––like nano––clusters upon adsorption of CH3F and CH3Cl. Molecular Physics,114(21), 3143–3149. https://doi.org/10.1080/00268976.2016.1220646
   Google Scholar
• Rao, P. S., Kurumurthy, C., Veeraswamy, B., Kumar, G. S., Rao, P. S., Pamanji, R., Rao, J. V., & Narsaiah, B. (2013). Synthesis of novel 2-alkyl triazole-3-alkyl substituted quinoline derivatives and their cytotoxic activity. Bioorganic & Medicinal Chemistry Letters, 23(5), 1225–1227. https://doi.org/10.1016/j.bmcl.2013.01.021
   PubMed Web of Science ®Google Scholar
• Roohi, H., A.–R, N., & Anjomshoa, E. (2011). H–bonded complexes of uracil with parent nitrosamine: a quantum chemical study. Computational and Theoretical Chemistry, 965(1), 211–220. https://doi.org/10.1016/j.comptc.2011.01.048
   Web of Science ®Google Scholar
• Ryoo, N., Pyun, J. M., Baek, M. J., Suh J., Kang, M. J., Wang, M. J., Youn, Y. C., Yang, D. W., Kim, S. Y., Park, Y. H., & Kim S. (2020) Coping with dementia in the middle of the COVID–19 pandemic. Journal of Korean Medical Science, 35(42), e383. https://doi.org/10.3346/jkms.2020.35.e383
   PubMed Web of Science ®Google Scholar
• Saleh, G., Gatti, C., Lo Presti L. (2012). Non–covalent interaction via the reduced density gradient: independent atom model vs experimental multipolar electron densities. Computational and Theoretical Chemistry, 998, 148–163.
   Web of Science ®Google Scholar
• Schneidman–Duhovny, D., Inbar, Y., Nussinov, R., & Wolfson, H. J. (2005). Patchdock and Symmdock: servers for rigid and symmetric docking. Nucleic Acids Research, 33(Web Server issue), W363–W367. https://doi.org/10.1093/nar/gki481
   PubMed Web of Science ®Google Scholar
• Scott, L. E., & Orvig, C. (2009). Medicinal inorganic chemistry approaches to passivation and removal of aberrant metal ions in disease. Chemical Reviews, 109(10), 4885–4910.
   PubMed Web of Science ®Google Scholar
• Shaker, R. A., Abboud, S. H., Assad, H. C., & Hadi, N. (2018). Enoxaparin attenuates doxorubicin induced cardiotoxicity in rats via interfering with oxidative stress, inflammation and apoptosis. BMC Pharmacology & ToxicologyToxicology, 19(1), 1–10.
   PubMedGoogle Scholar
• Sharma, V., Som, N. N., Pillai, S. B., & Jha, P. K. (2020). Utilization of doped GQDs for ultrasensitive detection of catastrophic melamine: A new SERS platform. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 224, 117352. https://doi.org/10.1016/j.saa.2019.117352
   PubMed Web of Science ®Google Scholar
• Sheeja, S. R., Mangalam, N. A., Kurup, M. R. P., Mary, Y. S., Raju, K., Varghese, H. T., & Panicker, C. Y. (2010). Vibrational spectroscopic studies and computational study of quinoline–2–carbaldehyde benzoyl hydrazone. Journal of Molecular Structure, 973(1–3), 36–46. https://doi.org/10.1016/j.molstruc.2010.03.016
   Web of Science ®Google Scholar
• Sureshkumar, B., Mary, Y. S., Panicker, C. Y., Suma, S., Armaković, S., Armaković, S., Van Alsenoy, C., & Narayana, B. (2020). Quinoline derivatives as possible lead compounds for anti–malarial drugs: Spectroscopic, DFT and MD study. Arabian Journal of Chemistry, 13(1), 632–648. https://doi.org/10.1016/j.arabjc.2017.07.006
   Web of Science ®Google Scholar
• Sureshkumar, B., Mary, Y., Resmi, K. S., Suma, S., Armaković, S., Armaković, S., Van Alsenoy, C., Narayana, B., & Sobhana, D. (2018). Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies. Journal of Molecular Structure, 1167, 95–106. https://doi.org/10.1016/j.molstruc.2018.04.077
   Web of Science ®Google Scholar
• Yadav, R., Chaudhary, J. K., Jain, N., Chaudhary, P. K., Khanra, S., Dhamija, P., Sharma, A., Kumar, A., Handu, A., & Handu, S. J. C. (2021). Role of structural and non-structural proteins and therapeutic targets of SARS-CoV-2 for COVID-19. Cells, 10(4), 821. https://doi.org/10.3390/cells10040821
   PubMed Web of Science ®Google Scholar
• Yamamoto, V., Bolanos, J. F., Fiallos, J., Strand, S. E., Morris, K., Shahrokhinia, S., Cushing, T. R., Hopp, L., Tiwari, A., Hariri, R., Sokolov, R., Wheeler, C., Kaushik, A., Elsayegh, A., Eliashiv, D., Hedrick, R., Jafari, B., Johnson, J. P., Khorsandi, M., Gonzalez, N., Balakhani, G., Lahiri, S., Ghavidel, K., Amaya, M., Kloor, H., Hussain, N., Huang, E., Cormier, J., Wesson, A. J., Wang, J. C., Yaghobian, S., Khorrami, P., Shamloo, B., Moon, C., Shadi, P., & Kateb, B. (2020). COVID––19: Review of a 21st Century Pandemic From Etiology To Neuro––psychiatric implications. Journal of Alzheimers Disease, 77(2), 459–504. https://doi.org/10.3233/JAD––200831
   PubMed Web of Science ®Google Scholar
• Zhang, C., Vasmatzis, G., Cornette, J. L., & DeLisi, C. (1997). Determination of atomic desolvation energies from the structures of crystallized proteins. Journal of Molecular Biology, 267(3), 707–726.
   PubMed Web of Science ®Google Scholar
• Zhao, Y., & Truhlar, D. G. (2008). The M06 suite of density functional for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states and transition elements: two new functional and systematic testing of our M06–class functional and 12 other functional. Theoretical Chemistry Accounts, 120(1–3), 215–241. https://doi.org/10.1007/s00214-007-0310-x
   Web of Science ®Google Scholar
• Zhu, H., Ma, W., Han, H., Han, Y., & Ma, W. (2017). Catalytic ozonation of quinoline using nano–MgO: Efficacy, pathways, mechanisms and its application to real biologically pretreated coal gasification wastewater. Chemical Engineering Journal, 327, 91–99. https://doi.org/10.1016/j.cej.2017.06.025
   Web of Science ®Google Scholar
• Zupan, A., Burke, K., Ernzerhof, M., & Perdew, J. P. (1997a). Distributions and averages of electron density parameters: explaining the effects of gradient corrections. Journal of Chemical Physics, 106, 10184–10193 https://doi.org/10.1016/j.comptc.2012.07.014
   Web of Science ®Google Scholar
• Zupan, A., Perdew, J. P., Burke, K., & Causà, M. (1997b). Density–gradient analysis for density functional theory: application to atoms. International Journal of Quantum Chemistry, 61, 835–45.
   Web of Science ®Google Scholar