Title: Optimising pharmacokinetics via ADMET, bioactivity of Zr substituted samarium-doped ceria nanomaterials

Authors: Bradha Madhavan; A. Suvitha; Nagaraj Balakrishnan; Ananth Steephen; P. Ajay

Addresses: Rathinam Research Centre, Rathinam Technical Campus, Coimbatore – 641021, Tamil Nadu, India ' Department of Physics, CMR Institute of Technology, Bengaluru – 560037, Karnataka, India ' Department of Electronics and Communication Engineering, Rathinam Technical Campus, Coimbatore – 641 008, Tamil Nadu, India ' Department of Physics, KPR Institute of Engineering and Technology (Autonomous), Coimbatore – 641 407, Tamil Nadu, India ' Department of Electronics and Communication Engineering, Anna University, Chennai – 600 025, Tamil Nadu, India

Abstract: The properties of ADMEs, bioactivity and restricted molecular medicinal chemistry were analysed via Swiss ADME in order to facilitate drug development. The important activities of absorption, distribution, metabolism, excretion and toxicity (ADMET) in optimising pharmacokinetics and assessing the Ce_0.8-x Zr_xSm_0.2O_2−δ compounds were estimated. Six physico-chemical characteristics, bioactivity radar, donor acceptors and molar refractivity are being tested. In search of significant improvement in CeO₂ fluorite structure, a promising doping, co-doping approach was adopted. By varying the mole ratios of samarium dopant and Zr substitution, the Ce_0.8-xZr_xSm_0.2O_2−δnanomaterials were synthesised through simple chemical process. Basic electronic structure calculation, bonding graph and crystallographic representation were analysed via materials project tool. From the bonding graph, material design, synthesis glitches and stability assessments from the energies were calculated. ADMET Predictor is a product tool that rapidly and reliably forecasts more than 40 properties, including dissolvability, log P, CYP digestion positions and mutagenicity of Ames. Hence, these efforts are promising in monitoring pharmacokinetics via bio-electronics sensors and interfaces.

Keywords: bio sensors; bio potential ceria; bio-electronics; bioactivity; pharmacokinetics; Zr substituted samarium-doped cerium oxide.

DOI: 10.1504/IJNT.2023.134007

International Journal of Nanotechnology, 2023 Vol.20 No.5/6/7/8/9/10, pp.512 - 522

Received: 12 Feb 2021
Accepted: 04 Jun 2021
Published online: 10 Oct 2023 *

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