Krishna K. Govender

Johannesburg, GT, South Africa

Last Updated: 09/26/2026

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Found 30 publications

Computational Evaluation of Novel PARP-1 Inhibitors for Breast Cancer: Docking, Molecular Dynamics, MM/GBSA, DFT and ADMET Calculations.

Computational Evaluation of Novel PARP-1 Inhibitors for Breast Cancer: Docking, Molecular Dynamics, MM/GBSA, DFT and ADMET Calculations.

Journal: Pharmaceuticals (Basel, Switzerland)

Published: March 28, 2026

Toward safer bisphenols remediation: Range-Corrected DFT study of zero-valent metal-mediated bisphenols reduction.

Toward safer bisphenols remediation: Range-Corrected DFT study of zero-valent metal-mediated bisphenols reduction.

Journal: Journal of molecular graphics & modelling

Published: March 12, 2026

Artificial neural network model of the capacity of diethylenetriamine functionalised zinc oxide-apricot stone shell nanocomposite for sequestering 2,4-dichlorophenoxyacetic acid from wastewater.

Artificial neural network model of the capacity of diethylenetriamine functionalised zinc oxide-apricot stone shell nanocomposite for sequestering 2,4-dichlorophenoxyacetic acid from wastewater.

Journal: RSC advances

Published: January 20, 2026

Structural characterization of glycolytic enzymes from Trypanosoma cruzi.

Structural characterization of glycolytic enzymes from Trypanosoma cruzi.

Journal: Molecular and biochemical parasitology

Published: September 17, 2025

Structural Characterization of Glycolytic Enzymes from Trypanosoma cruzi.

Structural Characterization of Glycolytic Enzymes from Trypanosoma cruzi.

Journal: Molecular and biochemical parasitology

Published: September 17, 2025

In silico analysis of selected polyphenols as potential multitarget rheumatoid arthritis modifying agents.

In silico analysis of selected polyphenols as potential multitarget rheumatoid arthritis modifying agents.

Journal: Molecular biology reports

Published: August 28, 2025

Schiff Base Compound of (E)-1-(((4-chloro-2-hydroxyphenyl)imino)methyl)naphthalen-2-ol as CDK2 Inhibitory Agent: Structural Characterization, Density Functional Theory Computational, and In Silico studies.

Schiff Base Compound of (E)-1-(((4-chloro-2-hydroxyphenyl)imino)methyl)naphthalen-2-ol as CDK2 Inhibitory Agent: Structural Characterization, Density Functional Theory Computational, and In Silico studies.

Journal: Chemistry & biodiversity

Published: August 17, 2025

Molecular insights into the bioactivity of H-thiazine compounds against breast cancer cells: a computational study.

Molecular insights into the bioactivity of H-thiazine compounds against breast cancer cells: a computational study.

Journal: In silico pharmacology

Published: July 26, 2025

Computational Chemistry Advances in the Development of PARP1 Inhibitors for Breast Cancer Therapy.

Computational Chemistry Advances in the Development of PARP1 Inhibitors for Breast Cancer Therapy.

Journal: Pharmaceuticals (Basel, Switzerland)

Published: July 09, 2025

Targeting Acute Myeloid Leukemia with 1,2,4-triazolo[4,3-b]pyridazine derivatives: a molecular docking, dynamics, and ADMET approach.

Targeting Acute Myeloid Leukemia with 1,2,4-triazolo[4,3-b]pyridazine derivatives: a molecular docking, dynamics, and ADMET approach.

Journal: In silico pharmacology

Published: July 01, 2025

In vitro, ex vivo, and in silico studies of phytochemicals from the stem bark of Bischofia javanica.

In vitro, ex vivo, and in silico studies of phytochemicals from the stem bark of Bischofia javanica.

Journal: Natural product research

Published: June 17, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors.

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors.

Journal: Journal of visualized experiments : JoVE

Published: May 26, 2025

Showing 1-12 of 30

Last Updated: 09/26/2026