Quantitative Structural Activity Relationship of Hydrazide Derivatives of Loratadine: A Combined Density Functional Theory and In Silico Study

Authors

  • O. F. Akinyele
  • I. A. Alimi

Abstract

In this study, we report the simulation of hydrazide and hydrazone derivatives of Loratadine. Ten new derivatives of Loratadine were modeled, their computational studies carried out using Density Functional Theory (DFT), with Becke Three Lee Yang and Parr at 6-31G* level. The druglikeness, ADME parameters and in vitro toxicity were computed. The Structural modifications displayed significant effect on the biological activities of these derivatives. The druglikeness parameters, ADME, toxicity screen showed that seven of these derivatives are orally active, while the ADME and in silico toxicity study revealed most of these derivatives as potent drugs.Keywords: Piperidinecarbohydrazide, Electrophilicity index, Druglikeness, Adsorption Distribution Metabolism and Excretion (ADME), Toxicity parameters

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Published

2019-08-31

How to Cite

Akinyele, O. F., & Alimi, I. A. (2019). Quantitative Structural Activity Relationship of Hydrazide Derivatives of Loratadine: A Combined Density Functional Theory and In Silico Study. Journal of Chemical Society of Nigeria, 44(5). Retrieved from https://journals.chemsociety.org.ng/index.php/jcsn/article/view/341

Issue

Vol. 44 No. 5: JCSN

Section

Articles

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Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution (CC-BY) 4.0 License that allows others to share the work with an acknowledgment of the work’s authorship and initial publication in this journal.