Computational Methods for Developing Novel Antiaging Interventions
Advances in computational methodologies have ushered in innovations in visualization, calculations, and prediction of factors relating to aging processes and concomitant diseases with novel strategies like comparative genomics, protein interactive networks, and systems biology. Molecular level investigations of antiaging agents like phytochemicals such as curcumin, resveratrol, and quercetin have been carried out by electronic structure calculations by density functional theory and molecular docking studies to cytochrome P450 3A4 protein. It is found that both hydrogen bonding and hydrophobic interactions play a crucial role in the interaction between these phytochemicals and CY3A4 protein, which may provide important insights into modulations of drug metabolism in aging populations.
KeywordsMolecular docking Antiaging Phytochemicals
A. Chand is thankful to the Council of Scientific and Industrial Research (CSIR) for the Research Fellowship. A. Bissoyi is thankful to the Department of Science and Technology (DST) Government of India for the financial support through grant number YSS/2015/000618. M. Moharana would like to express his gratitude to the Department of Chemistry, Utkal University. S. N Sahu and S. K Pradhan extend sincere thanks to the Department of Bioinformatics, OUAT. S. K Pattanayak and S. P Mahapatra are obliged to the Department of Chemistry, National Institute of Technology Raipur. A. K. Singh is grateful to the Department of Biochemistry of Allahabad University.
- Bissoyi A, Pattanayak SK, Bit A, Patel A, Singh AK, Behera SS, Satpathy D (2018) Alphavirus nonstructural proteases and their inhibitors. In: Viral proteases and their inhibitors, pp 77–104Google Scholar
- Bissoyi A, Singh AK, Pattanayak SK, Bit A, Sinha SK, Patel A et al (2017) Understanding the molecular mechanism of improved proliferation and osteogenic potential of human mesenchymal stem cells grown on a polyelectrolyte complex derived from non-mulberry silk fibroin and chitosan. Biomed Mater 13(1):015011CrossRefGoogle Scholar
- Cho Y, Richard K (2017) Thermodynamic and electrostatic analysis of Flavonol and tocopherol analogues in anti-aging products. Bull Am Phys Soc 62Google Scholar
- Comfort A (1964) Ageing. The biology of senescence. Holt, Rinehart and Winston, New YorkGoogle Scholar
- Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA (2013) Gaussian 09, Revision E.01. Gaussian Inc Wallingford CTGoogle Scholar
- Gelino S, Hansen M (2012) Autophagy-an emerging anti-aging mechanism. J Clin Exp Pathol. Suppl 4: 006Google Scholar
- Kaladhar DSVGK (2011) Computational studies of Sirtuins in the treatment of type II diabetes mellitus. Asian J Pharm Res Health Care 3(2):38–42Google Scholar
- Karabacak M, Sinha L, Prasad O, Cinar Z, Cinar M (2012) The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of monomeric and dimeric structures of 4-chloro-3, 5-dinitrobenzoic acid. Spectrochim Acta A Mol Biomol Spectrosc 93:33–46CrossRefGoogle Scholar
- Khan M, Kalim A, Salman A, Arif JM (2017) Development of in silico protocols to predict structural insights into the metabolic activation pathways of xenobiotics. Interdiscip Sci Comput Life Sci:1–17Google Scholar
- Koopmans T (1933) Ordering of wave functions and eigenenergies to the individual electrons of an atom. Physica 1(1):104–113Google Scholar
- Misaka S, Keisuke K, Satomi O, José PW, Monica G, Sekihiro T, Toshiyuki K, Junko K, Hiroshi W, Shizuo Y (2013) Effects of green tea catechins on cytochrome P450 2B6, 2C8, 2C19, 2D6 and 3A activities in human liver and intestinal microsomes. Drug Metab Pharmacokinet 28(3):244–249CrossRefGoogle Scholar
- Visualizer DS (2005) Accelrys Software Inc. Discovery Studio Visualizer, 2Google Scholar