Publications by authors named "Krishna Govender"

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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.
Segun D Oladipo, Robert C Luckay, Abosede A Badeji, Vincent A Obakachi, Krishna K Govender

Chem Biodivers· November 2025

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Computational Chemistry Advances in the Development of PARP1 Inhibitors for Breast Cancer Therapy.
Charmy Twala, Penny Govender, Krishna Govender

Pharmaceuticals (Basel)· November 2025

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Targeting Acute Myeloid Leukemia with 1,2,4-triazolo[4,3-b]pyridazine derivatives: a molecular docking, dynamics, and ADMET approach.
Vincent A Obakachi, Krishna K Govender, Penny P Govender

In Silico Pharmacol· September 2025

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A dynamic scapping workflow for RTK domains: computational modeling of natural products as dual modulators of EGFR and VEGFR signaling in breast cancer.
Vincent A Obakachi, Krishna K Govender, Penny P Govender

Mol Divers· July 2025

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Natural Phytochemicals from Brenan: A Cytotoxic and Computational Analysis against Cancer Targets.
Hashim Ibrahim, Vincent A Obakachi, Terisha Ghazi, Jivanka Mohan, Vaderament-A Nchiozem-Ngnitedem, Krishna K Govender

ACS Omega· July 2025

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Evaluation of antioxidant properties of lycopene isomers using density functional theory.
Baggya Sharmali Wickramanayaka Karunarathna, Thashini Kavindiyani Gunawardhana, G M Supun Tharaka Gajasinghe, Ranga Srinath Jayakody, Jayamal Damsith Wanniarachchi, Krishna Kuben Govender

J Mol Model· June 2025

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, and studies of phytochemicals from the stem bark of .
Erick Okoth Awas, Jacob O Midiwo, Leonidah Kerubo Omosa, Solomon Derese, Ivan Kiganda, Krishna Kuben Govender

Nat Prod Res· June 2025

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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors.
Vitalis Mbayo, Penny P Govender, Ephraim F Marondedze, Krishna K Govender

J Vis Exp· May 2025

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In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry.
Vincent A Obakachi, Vaderament-A Nchiozem-Ngnitedem, Krishna K Govender, Penny P Govender

J Comput Aided Mol Des· February 2025

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Repurposing of apoptotic inducer drugs against Mycobacterium tuberculosis.
Kudakwashe Nyambo, Vivette Soko, Kudzanai Ian Tapfuma, Bongani Motaung, Francis Adu-Amankwaah, Krishna Kuben Govender

Sci Rep· February 2025

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Dual Antimicrobial Activity of HTCC and Its Nanoparticles: A Synergistic Approach for Antibacterial and Antiviral Applications Through Combined In Silico and In Vitro Studies.
Khanyisile S Dhlamini, Cyril T Selepe, Bathabile Ramalapa, Zamani Cele, Kanyane Malatji, Krishna K Govender

Polymers (Basel)· October 2024

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Leveraging computational tools to combat malaria: assessment and development of new therapeutics.
Nomagugu B Ncube, Matshawandile Tukulula, Krishna G Govender

J Cheminform· May 2024

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Molecular docking, molecular dynamics simulations and binding free energy studies of interactions between Mycobacterium tuberculosis Pks13, PknG and bioactive constituents of extremophilic bacteria.
Kudakwashe Nyambo, Kudzanai Ian Tapfuma, Francis Adu-Amankwaah, Lauren Julius, Lucinda Baatjies, Krishna Kuben Govender

Sci Rep· March 2024

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A colorimetric chemosensor for distinct color change with (E)-2-(1-(3-aminophenyl)ethylideneamino)benzenethiol to detect Cu in real water samples.
Nilima Patil, R B Dhake, Raju Phalak, Umesh Fegade, Inamuddin, Krishna Govender

Anal Sci· August 2023

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In-silico and in-vitro assessments of some fabaceae, rhamnaceae, apocynaceae, and anacardiaceae species against Mycobacterium tuberculosis H37Rv and triple-negative breast cancer cells.
Kudakwashe Nyambo, Francis Adu-Amankwaah, Kudzanai Ian Tapfuma, Lucinda Baatjies, Lauren Julius, Krishna Govender

BMC Complement Med Ther· July 2023

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Molecular Dynamics Study on Selected Bioactive Phytochemicals as Potential Inhibitors of HIV-1 Subtype C Protease.
Francis Oluwole Shode, John Omo-Osagie Uhomoibhi, Kehinde Ademola Idowu, Saheed Sabiu, Krishna Kuben Govender

Metabolites· November 2022

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Corrigendum to "Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling" [J. Mol. Graph. Model. 105 (2021) 107900-107908/JMGM-D-20-00515R1].
Gideon F Tolufashe, Monsurat M Lawal, Krishna K Govender, Francis O Shode, Thishana Singh

J Mol Graph Model· July 2021

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Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling.
Gideon F Tolufashe, Monsurat M Lawal, Krishna K Govender, Francis O Shode, Thishana Singh

J Mol Graph Model· June 2021

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Computational development and validation of a representative MDI-BDO-based polyurethane hard segment model.
Baggya Karunarathna, Ranga Srinath Jayakody, Laleen Karunanayake, Krishna Kuben Govender

J Mol Model· January 2021

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Ligand-based pharmacophore modelling and virtual screening for the identification of amyloid-beta diagnostic molecules.
Ephraim Felix Marondedze, Krishna Kuben Govender, Penny Poomani Govender

J Mol Graph Model· December 2020

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Computational investigation of the binding characteristics of β-amyloid fibrils.
Ephraim Felix Marondedze, Krishna Kuben Govender, Penny Poomani Govender

Biophys Chem· January 2020

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The effects of two-dimensional TiSe on the thermoelectric, electronic and optical response of YbMnSb/AlSbYb heterostructures - A theoretical study.
Ephraim Muriithi Kiarii, Krishna Kuben Govender, Messai Adenew Mamo, Penny Poomani Govender

J Mol Graph Model· January 2019

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Evaluating AM1/d-CB1 for Chemical Glycobiology QM/MM Simulations.
Krishna K Govender, Kevin J Naidoo

J Chem Theory Comput· October 2014

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AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems.
Krishna Govender, Jiali Gao, Kevin J Naidoo

J Chem Theory Comput· January 2014

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QTAIM and ETS-NOCV analyses of intramolecular CH···HC interactions in metal complexes.
Ignacy Cukrowski, Krishna K Govender, Mariusz P Mitoraj, Monika Srebro

J Phys Chem A· November 2011

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