DFT application for chlorin derivatives photosensitizer drugs modeling

Author(s)

Machado, Neila ^[1] ; Carvalho, B. G. ^[2] ; Tellez Soto, C. A. ^[3] ; Martin, A. A. ^{[3, 4]} ; Favero, P. P. ^{[3, 4]}

Affiliation

^[1] Univ Vale Paraiba, Inst Res & Dev, Univap, Shishima Hifumi Ave 2911, BR-12244000 Sao Jose Dos Campos, SP - Brazil

^[2] Univ Estadual Campinas, UNICAMP, Sch Chem Engn, Albert Einstein Ave 500, BR-13083852 Campinas, SP - Brazil

^[3] Univ Brasil, UnBr, Biomed Vibrat Spect Grp, Biomed Engn Innovat Ctr, Carolina Fonseca St 235, BR-08230030 Itaquera, SP - Brazil

^[4] DermoProbes Res Innovat & Technol Dev, Ctr Res & Dev, Cassiano Ricardo Ave 601 Rooms 73-74, BR-12246870 Sao Jose Dos Campos, SP - Brazil

• Document type: Journal article
• Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 195, p. 68-74, APR 15 2018.
• Web of Science Citations: 1

Abstract

Photodynamic therapy is an alternative form of cancer treatment that meets the desire for a less aggressive approach to the body. It is based on the interaction between a photosensitizer, activating light, and molecular oxygen. This interaction results in a cascade of reactions that leads to localized cell death. Many studies have been conducted to discover an ideal photosensitizer, which aggregates all the desirable characteristics of a potent cell killer and generates minimal side effects. Using Density Functional Theory (DFT) implemented in the program Vienna Ab-initio Simulation Package, new chlorin derivatives with different functional groups were simulated to evaluate the different absorption wavelengths to permit resonant absorption with the incident laser. Gaussian 09 program was used to determine vibrational wave numbers and Natural Bond Orbitals. The chosen drug with the best characteristics for the photosensitizer was a modified model of the original chlorin, which was called as Thiol chlorin. According to our calculations it is stable and is 19.6% more efficient at optical absorption in 708 nm in comparison to the conventional chlorin e6. Vibrational modes, optical and electronic properties were predicted. In conclusion, this study is an attempt to improve the development of new photosensitizer drugs through computational methods that save time and contribute to decrease the numbers of animals for model application. (C) 2018 Elsevier B.V. All rights reserved. (AU)

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