The theoretical study of anticancer rhodium complexes and methyl groups effect on ligands in chemical reactivity, global descriptors, ADMET by DFT study

Year 2021, , 1 - 13, 15.12.2021

Mohammad Jahidul Islam Ajoy Kumer , Md Wahab Khan

https://doi.org/10.33435/tcandtc.843770

Cited By: 1

Abstract

As there are a potential application of rhodium (0) complexes and rhodium (II) complexes in anticancer drug discovery, the key point of this study is to design new rhodium(0) complexes with amine ligand, and was estimated their properties. To predict the thermo-physical, chemical reactivity and biological activity of most expected rhodium (0) complexes with amine and alkyl amine were conducted by the computational method of density functional theory (DFT). The thermo-physical parameters, such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy and heat of formation were calculated, as well as chemical reactivity, for example, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) and HOMO-LUMO gap. Some descriptors, such as ionization potential, electronegativity, hardness, softness and electron affinity were estimated of rhodium (0) complexes. To explain about biological indication, the charge density, surface area grid, volume, LogP, polarizability, refractivity and molecular mass had also calculated. The ADMET was illustrated through the online database AdmetSAR for the safe uses and toxicological evidence. Regarding the chemical reactivity study in view of softness and LUMO HOMO gap, the L03 is a more suitable drug than others, and stands for that secondary alkyl amine as ligand is more effective than primary and tertiary amine ligands.

Keywords

Rhodium, QSAR, HOMO, LUMO, IR, and ADMET

References

• [1] C. E. Dukes, "The classification of cancer of the rectum," The Journal of Pathology and Bacteriology, 35 (1932) 323-332.
• [2] S. Ray, et al., "Anticancer and antimicrobial metallopharmaceutical agents based on palladium, gold, and silver N-heterocyclic carbene complexes," Journal of the American Chemical Society, 129 (2007) 15042-15053.
• [3] R. J. P. Weil, Diane C; Bronder, Julie L; Stark, Andreas M; Steeg, Patricia S, "Breast cancer metastasis to the central nervous system," The American journal of pathology, 167 (2005) 913-920.
• [4] J.-F. C. Bosset, Laurence; Calais, Gilles ; Mineur, Laurent ; Maingon, Philippe; Radosevic-Jelic, Ljiljana; Daban, Alain; Bardet, Etienne; Beny, Alexander; Ollier, Jean-Claude, "Chemotherapy with preoperative radiotherapy in rectal cancer," New England Journal of Medicine, vol. 355, pp. 1114-1123, 2006.
• [5] R. W. R. Johnstone, Astrid A; Lowe, Scott W, "Apoptosis: a link between cancer genetics and chemotherapy," Cell, 108 (2002) 153-164.
• [6] J. Llopis, "Corrosion of platinum metals and chemisorption," Catalysis Reviews, 2 (1969) 161-220.
• [7] M. I. Hossain, et al., "Synthesis and Characterization of Ammonium Benzoate and Its Derivative Based Ionic Liquids and Their Antimicrobial Studies," Asian journal of physical and chemical science, 3 (2018) 1-9.
• [8] M. I. K. Hossain, Ajoy, "Synthesis and Characterization of Ammonium Ionic Liquids and Their Antimicrobial and Computational Overview," Asian journal of chemical science, 3 (2018) 1-10.
• [9] R. P. Car, Mark, "Unified approach for molecular dynamics and density-functional theory," Physical Review Letters, 55 (1985) 2471.
• [10] R. G. Parr, "Density functional theory of atoms and molecules," in Horizons of Quantum Chemistry, ed: Springer, (1980) 5-15.
• [11] R. G. Y. Parr, Weitao;, "Density functional approach to the frontier-electron theory of chemical reactivity," Journal of the American Chemical Society, 106 (1984) 4049-4050.
• [12] M. N. S. Ajoy KUMER, Sunanda PAUL, "The theoretical investigation of HOMO, LUMO, thermophysical properties and QSAR study of some aromatic carboxylic acids using HyperChem programming " International Journal of Chemistry and Technology, 3 (2019) 26-37.
• [13] M. N. S. Ajoy Kumer, Sunanda Paul, Afroza Zannat, "The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry," Advanced Journal of Chemistry-Section A, 2 (2019) 190-202.
• [14] Z. K. Afroza, Ajoy; Sarker, Md. Nuruzzaman; Paul, Sunanda, "The substituent group activity in the anion of cholinium carboxylate ionic liquids on thermo-physical, chemical reactivity, and biological properties: A DFT study," International Journal of Chemistry and Technology, 3(2019) 151-161.
• [15] K. S. Ajoy, Paul; Md., Nuruzzaman, Sarker; Mohammad, Jahidul, Islam;, "The prediction of thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium borate, phosphate, chloride and bromide Ionic Liquid: A DFT Study," International Journal of New Chemistry, 6 (2019) 236-253.
• [16] M. Islam, Jahidul; Sarker, Md., Nuruzzaman; Kumer, Ajoy; Paul, Sunanda, "The Evaluation and Comparison of Thermo-Physical, Chemical and Biological Properties of Palladium(II) Complexes on Binuclear Amine Ligands with Different Anions by DFT Study," International journal of Advanced Biological and Biomedical Research, 7 (2019) 318-337.
• [17] M. Islam, Jahidul; Kumer, Ajoy; Sarker,Md., Nuruzzaman; Paul, Sunanda; Zannat, Afroza, "The prediction and theoretical study for chemical reactivity, thermophysical and biological activity of morpholinium nitrate and nitrite ionic liquid crystals: A DFT study," Advanced Journal of Chemistry-Section A, 2 (2019) 316-326.
• [18] M. J. Islam, ; Kumer, Ajoy; Paul, Sunanda; Sarker, Md Nuruzaman;, "The Activity of Alkyl Groups in Morpholinium Cation on Chemical Reactivity, and Biological Properties of Morpholinium Tetrafluroborate Ionic Liquid Using the DFT Method," Chemical Methodologies, 4 (2020) 130-142.
• [19] M. Ismail, et al., "The Investigations on the Physico-mechanical Properties of Jute Fiber Reinforced Unsaturated Polyester Resin (UPR) Composites," Science International Journal, 21 (2018) 1-14.
• [20] B. C. A. Kamal, Kumer; Unesco, Chakma; Debashis, Howlader; Md Tawhidul, Islam;, "A theoretical investigation for electronics structure of Mg(BiO2)2 semiconductor using first principle approach," International Journal of New Chemistry, 2020 (2020).
• [21] A. Kumer, ; Sarker, Md., Nuruzzaman; Paul, Sunanda; Zannat, Afroza, "The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry," Advanced Journal of Chemistry-Section A, 2 (2019) 190-202.
• [22] A. Kumer, ; Sarker,Md Nuruzzaman; Paul, Sunanda;, "The theoretical investigation of HOMO, LUMO, thermophysical properties and QSAR study of some aromatic carboxylic acids using HyperChem programming," International Journal of Chemistry and Technology, 3 (2019) 26-37.
• [23] A. Kumer, ; Sarker, Md Nuruzzaman; Paul, Sunanda;, "The thermo physical, HOMO, LUMO, Vibrational spectroscopy and QSAR study of morphonium formate and acetate Ionic Liquid Salts using computational method," Turkish Computational and Theoretical Chemistry 3(2) (2019) 59-68.
• [24] M. J. Islam, ; Ajoy, Kumer;, "First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst," SN Applied Sciences, 2 (2020) 251.
• [25] M. J. Howard A, Collins J:, , " Hyperchem computational chemistry," Hypercube Inc, Waterloo, (1994).
• [26] A. A. Kumer, Boshir; Sharif, Md Arfat; Al-Mamun, Abdullah, "A Theoretical Study of Aniline and Nitrobenzene by Computational Overview," Asian journal of physical and chemical science, 4 (2017) 1-12.
• [27] A. Howard, et al., "Hyperchem computational chemistry," Hypercube Inc., Waterloo, (1994).
• [28] M. T. Frisch, GW; Schlegel, HB; Scuseria, GE; Robb, MA; Cheeseman, JR; Scalmani, G; Barone, V; Mennucci, B; Petersson, GA;, "Gaussian 09 Revision D. 01, 2009, Gaussian Inc," Wallingford CT, (2009).
• [29] G. W. T. M. J. Frisch, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,, "Gaussian 16," ed: Gaussian, Inc. Wallingford, CT, (2016).
• [30] J. Ramos, "Introducción a Materials Studio en la Investigación Química y Ciencias de los Materiales," (2020).
• [31] F. L. Cheng, Weihua; Zhou, Yadi; Shen, Jie; Wu, Zengrui; Liu, Guixia; Lee, Philip W; Tang, Yun;, "admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties," ed: ACS Publications, (2012).
• [32] W. L. Feixiong Cheng, Yadi Zhou, Jie Shen, Zengrui Wu, Guixia Liu, Philip W. Lee, Yun Tang., "admetSAR: a comprehensive source and free tool for evaluating chemical ADMET properties," J. Chem. Inf. Model, 52 (2012) 3099-3105.
• [33] C. L. Hongbin Yang, Lixia Sun, Jie Li, Yingchun Cai, Zhuang Wang, Weihua Li, Guixia Liu, Yun Tang;, "admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties," Bioinformatics, 35 (2018) 1067–1069.
• [34] H. L. Yang, Chaofeng; Sun, Lixia; Li, Jie; Cai, Yingchun; Wang, Zhuang; Li, Weihua; Liu, Guixia; Tang, Yun;, "admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties," Bioinformatics, 35 (2019) 1067-1069.
• [35] S. R. X. Byrn, Wei; Newman, Ann W;, "Chemical reactivity in solid-state pharmaceuticals: formulation implications," Advanced drug delivery reviews, 48 (2001) 115-136.
• [36] T. S. Tsuneda, Jong-Won; Suzuki, Satoshi; Hirao, Kimihiko, "On Koopmans’ theorem in density functional theory," The Journal of chemical physics, 133 (2010) 174101.
• [37] R. G. C. Parr, Pratim K;, "Principle of maximum hardness," Journal of the American Chemical Society, 113 (1991) 1854-1855.
• [38] R. G. Parr, László v. Szentpály, and Shubin Liu, "“Electrophilicity Index.” " Journal of the American Chemical Society, 21 (1999) 1922–24.
• [39] R. P. M. Iczkowski, John L, "Electronegativity," Journal of the American Chemical Society, 83 (1961) 3547-3551.
• [40] M. M. Hoque, ; Ajoy, Kumer; Hussen, Md. Sajib; Khan, Md Wahab;, "Theoretical Evaluation of 5, 6-Diaroylisoindoline-1,3-dione as Potential Carcinogenic Kinase PAK1 Inhibitor: DFT Calculation, Molecular Docking Study and ADMET Prediction," International journal of Advanced Biological and Biomedical Research, 9 (2021) 77-104.