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Microtalks – Professional

Cameron Matthews

Energy and charge density decomposition of conformer energy into non-covalent interaction components, via the molecular tailoring approach, using bis(2-pyridylmethyl)amine as a test molecule.

Cameron Matthews PDF Slides

John Mack

The following is the description of my micro-talk: Further progress on the use of CHPC resources to identify trends in the electronic structures and optical spectroscopy of porphyrinoid dyes and complexes that are suitable for use as photosensitizer dyes in biomedical applications is described. Gaussian has been used to carry out geometry optimizations, TD-DFT calculations and generate molecular electrostatic potential maps.

John Mack PDF Slides

Shama Khan

Fabl- a druggable target in identification of novel inhibitors against Klebsiella pneumoniae.

Shama Khan PDF Slides

Tendamudzimu Tshiwawa

Applications of computational methods in elucidating one of the rate limiting steps in the biosynthesis of cholesterol.

According to the World Health Organisation cardiovascular complications have been recognized as the highest leading course of deaths between 2000 and 2019. The drugs that currently exist in the market target and inhibits 3-hydroxy-3-methylglutaryl-CoA reductase enzyme which is the first limiting rate step for cholesterol biosynthesis and other isoprenoids which are essential in the body. Those drugs that inhibit 3-hydroxy-3-methylglutaryl-CoA reductase enzymes have severe side effects. The aim of this research was to study one of the rate limiting steps in the biosynthesis of cholesterol using computational approaches with the hope of finding new and alternative drugs.

Tendamudzimu Tshiwawa PDF Slides

Victoria Adeleke

The potential of Zn-porphyrin-MOF as a
biocompatible adsorbent for the removal of
chlorinated aromatic compounds from aqueous

Victoria Adeleke PDF Slides


Lester Sigauke

A novel approach to anti-HIV activity by the selective perturbation of USP18 isopeptidase activity

Our study relied on docking, MD simulations and virtual screening to understand how low and active USP18 inhibitors lead to novel anti-HIV therapeutics. From anti-HIV in vitro testing we showed that this IFN dependent USP18 inhibition is a promising anti-HIV therapeutics strategy.

Lester Sigauke PDF Slides

Njabulo Joyfull Gumede

The objective of the project is to develop effective novel androgen receptor antagonists to tackle the challenge of resistance to castration
and to second-generation antiandrogens in prostate cancer (PCa). Since it is one of most diagnosed malignancy, the second most diagnosed
cancer among men in South Africa, and the second leading cause of cancer-related deaths in men world-wide.

Njabulo Joyfull Gumede PDF Slides