EXPERIMENTAL AND THEORETICAL APPROACHES TO THE CREATION OF COMPUTER PROGRAM FOR VIRTUAL SCREENING OF SCAVENGERS NO IN A RANGE OF AZAGETEROCYCLES
DOI:
https://doi.org/10.11603/mie.1996-1960.2018.3.9474Keywords:
virtual screening, descriptors, antioxidant activityAbstract
The creation of computer programs for virtual screening is an urgent task for modern pharmacology and medicine. The article shows some experimental and theoretical approaches to the creation of a computer program for virtual screening of scavengers NO in a range of azageterocycles. Methods for estimating antioxidant activity, quantum mechanical and statistical calculations are presented. Prospects and advantages of computer simulation of the activity of compounds are considered.
References
Zaitsev, V. M., Liflyandskii, V. G., & Marinkin, V. I. (2006). Prikladnaya meditsinskaya statistika [Applied Medical Statistics]: textbook. St. Petersburg: Foliant. [In Russian].
Deniz, M., Borman, H., Seyhan, T., & Haberal, M. (2013). An effective antioxidant drug on prevention of the necrosis of zone of stasis: N-acetylcysteine. Burns, 39(2), 320-325. doi: 10.1016/j.burns.2012.06.015.
Ishihara, M., Wakabayashi, H., Motohashi, N., Sakagami, H. (2010). Estimation of relationship between the structure of trihaloacetylazulene derivatives determined by a semiempirical molecular-orbital method (PM5) and their cytotoxicity. Anticancer Res., 30(3), 837-842.
Ryzhenko, V. P., Ryzhov, O. A., Belenichev, I. F., & Levich, S. V. (2018). Study of dependence of xanthine derivatives NO-scavenger properties from energy descriptors. Biological Markers and Guided Therapy, 5(1), 37-46. doi: 10.12988/bmgt.2018.857.
Vanin, A. F. (1998). Dinitrosyl iron complexes and S-nitrothiols are two possible forms of stabilization and transport of nitric oxide in biological systems, Biochemistry (Mosc)., 63(7), 782-793.
Bohm, H. J., & Schneider, G. (Eds.) (2000). Virtual screening for bioactive molecules. Weinheim: Wiley-VCH. doi: 10.1021/ja0152052.
Walters, W. P., Stahl, M. T., & Murcko, M. A. (1998). Virtual screening — an overview. Drug Disc. Today, 3(4), 160-178. doi: 10.1016/S1359-6446(97)01163-X.
Downloads
Published
Issue
Section
License
Journal Medical Informatics and Engineering allows the author(s) to hold the copyright without registration
The majority of Medical Informatics and Engineering Open Access journals publish open access articles under the terms of the Creative Commons Attribution (CC BY) License which permits use, distribution and reproduction in any medium, provided the original work is properly cited. The remaining journals offer a choice of licenses.
This journal is available through Creative Commons (CC) License CC-BY 4.0
