Prof Thishana Singh is a computational chemist and senior lecturer in the Discipline of Chemistry at the University of Kwazulu-Natal. Prior to joining academia, she has worked in both the industrial and medical environments. After completing her PhD in Chemistry, she successfully completed a two-year postdoctoral visit at Stockholm University, Sweden, with Prof PG Andersson from 2012 to 2014 where she worked on transition-metal catalysed reactions. Prof Singh is an NRF C2 rated researcher whose research area falls into the category Computational Nutraceutics which is used to predict the molecular structure, spectroscopy, and chemical reactivity of bioactive compounds with the aim of aiding in the synthesis and strategic design of novel drugs for the treatment of diseases such as diabetes and TB. Prof Singh has begun work to implement machine learning in drug design. She has collaborations with various national universities and researchers at international institutions in Cameroon, Ethiopia, China, Germany, India, Iran, Jordan, Thailand, Sweden and the UK.
Prof Singh is part of the team that organises the Women in Science event for SCP. She is a member of SACI-KZN and RSC-South Africa North Section. She was the chair of the Inorganic Division of SACI (2023-2024); a member of the general committee for the #RSCPoster conference held annually (Feb/March) on LinkedIn and a member of the RSC Researcher Grants Peer Review Group. She is also the Computational Chemistry sub-editor for the South African Journal of Chemistry.
The focus of Dr Singh’s research area falls into two categories: Green Chemistry and Computational Nutraceutics. Computational chemistry is used as a tool in the field of Green Chemistry to develop efficient catalytic systems using abundant, inexpensive and environmentally friendly metals such as copper. This is an area where much focus and attention is dedicated to designing synthetic routes and products that require the use of non-toxic starting materials and generate the least amount of hazardous waste. “Computational Nutraceutics” is a term that was coined in 2013 as a new concept for predicting the molecular structure, spectroscopy, and chemical reactivity of bioactive compounds using computational chemistry. The aim is to understand enzyme-inhibitor interactions that will aid in the synthesis and strategic design of novel drugs for the treatment of diseases such as TB and cancer.
There are a few projects currently being done which involve the quantum chemical modelling of homogenously catalysed organic reactions. The aim is to reveal the reaction mechanism and to understand the selectivity process of the catalyst in a reaction. One projects focuses on the kinetic resolution of racemic allylic alcohols via asymmetric hydrogenation and the other is enantio convergent hydrogenation of enamides. Dr Singh is currently investigating the structural and electronic properties of a few bioactive triterpenoic acids: using density functional theory (DFT) to provide insight on the stability, reactivity and selectivity of these compounds as possible drug candidates. Calculated spectroscopic parameters such as UV-vis and IR are in agreement with experimental data. Charge distribution, frontier molecular orbitals, electrostatic potential plots, global and local reactivity descriptors were computed to predict the reactivity and the active sites on these molecules. Non-linear optical (NLO) properties, natural bond (NBO) and Fukui function analysis was also carried out. The study provides a theoretical understanding of the bioactivity.
Associate Professor
Chemistry
singht1@ukzn.ac.za
031 260 1395
