Krishna Govender

University of Johannesburg | uj · Department of Chemistry

Context: Scopolin and scopoletin belong to the class of coumarins and have experimentally proven natural antioxidants. Natural antioxidants are crucial in mitigating the impact of oxidants in the human body through radical scavenging. Even though scopolin and scopoletin are proven antioxidants by experimental results, their antioxidant mechanisms...

N-(2-hydroxyl) propyl-3-trimethyl ammonium chitosan chloride (HTCC), a quaternized chitosan derivative, has been shown to exhibit a broad spectrum of antimicrobial activity, especially against bacteria and enveloped viruses. Despite this, molecular docking studies showing its atomic-level mechanisms against these microorganisms are scarce. Here, fo...

Polyurethane (PU) is a widely used synthetic polymer with significant environmental concerns. Recent research into PU biodegradation, especially via protease enzymes, shows potential, yet the degradation mechanisms are not fully understood. This study investigates the binding interactions between protease and two PU variants: polybutylene adipate w...

This review highlights the role of computational chemistry, specifically quantum and molecular mechanics, in the development of folate‐based anticancer drugs. Folate receptors (FRs) are overexpressed in cancerous cells, rendering these receptors a key focus in the design of targeted drug delivery systems. These computational tools are fundamental f...

The feasibility of achieving anti-HIV activity from the attenuation of USP18 activity was explored for the first time. A cheminformatic survey demonstrated that the current known USP18 isopeptidase inhibitors are derivatives of a bis-aryl pyranone scaffold that possesses undesirable toxicity profiles. Molecular modelling approaches applied to these...

As the world grapples with the relentless challenges posed by diseases like malaria, the advent of sophisticated computational tools has emerged as a beacon of hope in the quest for effective treatments. In this study we delve into the strategies behind computational tools encompassing virtual screening, molecular docking, artificial intelligence (...

Mycobacterial pathogens present a significant challenge to disease control efforts globally due to their inherent resistance to multiple antibiotics. The rise of drug-resistant strains of Mycobacterium tuberculosis has prompted an urgent need for innovative therapeutic solutions. One promising way to discover new tuberculosis drugs is by utilizing...

The effectiveness of flavonols for the treatment of certain health conditions has highlighted their importance as an alternative to conventional therapeutic drugs. In this study, fifteen (15) flavonol aglycones (no sugar moiety) were investigated against ABC transporter sulfonylurea receptor 1 (SUR1) which regulates insulin secretion in pancreatic...

The Plasmodium falciparum phosphatidylinositol 4‐kinase type III beta (PfPI4KIIIβ), a protease kinase enzyme, has been shown to be vitally important for the survival of the malaria parasite, both in the host and the vector. However, the lack of the three‐dimensional structure and the full structural characterisation of its binding pocket limits its...

The current drugs available in the market are not effective due to growing numbers of resistance to the causative agent of malaria. There are various Plasmodium parasites, of which Plasmodium falciparum is the main cause of morbidity and mortality reported worldwide. Therefore, there is an urgent need to come up with an innovative and effective tre...

Context: Plastic waste pyrolysis offers a potential solution to reduce plastic accumulation, but prioritizing monomer recovery from the process is crucial to effectively address the environmental consequences of plastic accumulation. This study focuses on enhancing the yield of styrene during the pyrolysis of polystyrene by investigating thermal a...

Lippia javanica (Burm. f.) is a medicinal plant with multiple native uses in the treatment of colds, influenza, pneumonia, coughs, dermatitis, tuberculosis, asthma, and bronchial diseases. However, it remains underutilized in drug development. In this review, existing studies on the pharmacological activities of L. javanica, more specifically the a...

Medicinal plants play a huge role in the treatment of various diseases in the Limpopo province (South Africa). Traditionally, concoctions used for treating tuberculosis and cancer are sometimes prepared from plant parts naturally occurring in the region, these include (but not limited to) Schotia brachypetala, Rauvolfia caffra, Schinus molle, Zizip...

The study reports the synthesis of chemosensor (E)-2-(1-(3-aminophenyl)ethylideneamino)benzenethiol (C1), a highly sensitive, colorimetric metal probe that shows distinct selectivity for the detection of Cu2+ ion in various real water samples. Upon complexation with Cu2+ in CH3OH/H2O (60:40 v/v) (aqueous methanol), the C1 demonstrate significant en...

The current drugs available in the market are not effective due to growing numbers of resistance to the causative agent of malaria. There are various Plasmodium parasites, of which Plasmodium falciparum is the main cause of morbidity and mortality reported worldwide. Therefore, there is an urgent need to come up with an innovative and effective tre...

Acquired immunodeficiency syndrome (AIDS), one of the deadliest global diseases, is caused by the Human Immunodeficiency Virus (HIV). To date, there are no known conventional drugs that can cure HIV/AIDS, and this has prompted continuous scientific efforts in the search for novel and potent anti-HIV therapies. In this study, molecular dynamics simu...