Publications by authors named "Kevin Lobb"

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Molecular Dynamics and Density Functional Theory Study of Amodiaquine Analogues as Potential Inhibitors of β-haematin Crystallization.
Pelagie Manwal A Mekoung, Kevin A Lobb, Ibrahim N Mbouombouo

Curr Med Chem· November 2025

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Benchmarking the Base Randomization Algorithm as a Possible Tool for the Initial Step of Generating a Virtual RNA Aptamers Library.
Kabelo P Mokgopa, Shina D Oloniiju, Kevin A Lobb, Tendamudzimu Tshiwawa

BioTech (Basel)· September 2025

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Transfer learning towards predicting viral missense mutations: A case study on SARS-CoV-2.
Shaylyn Govender, Emily Morgan, Rabelani Ramahala, Kevin Lobb, Nigel T Bishop

Comput Struct Biotechnol J· April 2025

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Malaria parasite cysteine and aspartic proteases as key drug targets for antimalarial therapy.
Akinwunmi O Adeoye, Kevin A Lobb

J Mol Model· February 2025

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Dioscorea bulbifera seed peel chars as electrocatalysts for hydrogen evolution reactions-experimental and theoretical investigations.
Edith C Unoka, J U Iyasele, I E Uwidia, Precious C Nnaji, Kevin Lobb

J Mol Model· February 2025

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A Computational Study of Green Tea Extracts and their Derivatives as Potential Inhibitors for Squalene Monooxygenase.
Kabelo Phuti Mokgopa, Kevin A Lobb, Tendamudzimu Tshiwawa

Med Chem· September 2024

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Inhibitory effects of selected cannabinoids against dipeptidyl peptidase IV, an enzyme linked to type 2 diabetes.
Lithalethu Mkabayi, Zenobia Viljoen, Rui W M Krause, Kevin A Lobb, Brett I Pletschke

Heliyon· January 2024

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Rationalising the retro-Diels-Alder fragmentation pattern of viscutins using electrospray interface-tandem mass spectrometry coupled to theoretical modelling.
Babra Moyo, Yolanda Novokoza, Nikita Tawanda Tavengwa, Nikolai Kuhnert, Kevin Lobb

Rapid Commun Mass Spectrom· August 2023

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In Silico Substrate-Binding Profiling for SARS-CoV-2 Main Protease (M) Using Hexapeptide Substrates.
Sophakama Zabo, Kevin Alan Lobb

Viruses· June 2023

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Insights into the Dynamics and Binding of Two Polyprotein Substrate Cleavage Points in the Context of the SARS-CoV-2 Main and Papain-like Proteases.
Zainab Kemi Sanusi, Kevin Alan Lobb

Molecules· November 2022

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A multiscale ONIOM study of the buckminsterfullerene (C) Diels-Alder reaction: from model design to reaction path analysis.
Bienfait Kabuyaya Isamura, Kevin Alan Lobb

J Mol Model· September 2022

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Drug Resistance in the HIV-1 Subtype C Protease Enzyme: A High Throughput Virtual Screening Approach in Search of New Ligands with Activity.
Arthur Sarron, Kevin A Lobb

Med Chem· July 2022

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Solvent promoted tautomerism in thione-containing tetraazatricyclics: evidence from H NMR spectroscopy and transition state studies.
Felix Odame, Zenixole R Tshentu, Kevin Lobb

J Mol Model· July 2022

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AMADAR: a python-based package for large scale prediction of Diels-Alder transition state geometries and IRC path analysis.
Bienfait K Isamura, Kevin A Lobb

J Cheminform· June 2022

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The Molecular Basis of the Effect of Temperature on the Structure and Function of SARS-CoV-2 Spike Protein.
Faez Iqbal Khan, Kevin A Lobb, Dakun Lai

Front Mol Biosci· March 2022

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New Insights into the (A)Synchronicity of Diels-Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy Derivatives.
Bienfait Kabuyaya Isamura, Kevin Alan Lobb

Molecules· February 2022

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Interaction of silver nanoparticles with catechol methyltransferase: Spectroscopic and simulation analyses.
Aminu Usman, Kevin Lobb, Brett I Pletschke, Christopher G Whiteley, Brendan S Wilhelmi

Biochem Biophys Rep· July 2021

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SANCDB: an update on South African natural compounds and their readily available analogs.
Bakary N'tji Diallo, Michael Glenister, Thommas M Musyoka, Kevin Lobb, Özlem Tastan Bishop

J Cheminform· May 2021

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Force Field Parameters for FeS Clusters of Dihydropyrimidine Dehydrogenase, the 5-Fluorouracil Cancer Drug Deactivation Protein: A Step towards In Silico Pharmacogenomics Studies.
Maureen Bilinga Tendwa, Lorna Chebon-Bore, Kevin Lobb, Thommas Mutemi Musyoka, Özlem Tastan Bishop

Molecules· May 2021

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Potential repurposing of four FDA approved compounds with antiplasmodial activity identified through proteome scale computational drug discovery and in vitro assay.
Bakary N'tji Diallo, Tarryn Swart, Heinrich C Hoppe, Özlem Tastan Bishop, Kevin Lobb

Sci Rep· January 2021

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Synthesis and anti-parasitic activity of N-benzylated phosphoramidate Mg-chelating ligands.
Christiana M Adeyemi, Heinrich C Hoppe, Michelle Isaacs, Dumisani Mnkandhla, Kevin A Lobb

Bioorg Chem· December 2020

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Synthesis, Characterization and Biological Activity of Some Dithiourea Derivatives.
Felix Odame, Eric Hosten, Jason Krause, Michelle Isaacs, Heinrich Hoppe, Kevin Lobb

Acta Chim Slov· September 2020

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Synthesis and anti-parasitic activity of achiral N-benzylated phosphoramidic acid derivatives.
Christiana M Adeyemi, Anne C Conibear, Marius K Mutorwa, Iviwe C Nokalipa, Michelle Isaacs, Kevin A Lobb

Bioorg Chem· August 2020

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Establishing Computational Approaches Towards Identifying Malarial Allosteric Modulators: A Case Study of Hsp70s.
Arnold Amusengeri, Lindy Astl, Kevin Lobb, Gennady M Verkhivker, Özlem Tastan Bishop

Int J Mol Sci· November 2019

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Seed Extract of and Its Constituent Bakuchiol Impairs AHL-Based Quorum Sensing and Biofilm Formation in Food- and Human-Related Pathogens.
Fohad Mabood Husain, Iqbal Ahmad, Faez Iqbal Khan, Nasser A Al-Shabib, Mohammad Hassan Baig, Kevin A Lobb

Front Cell Infect Microbiol· September 2019

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