All Stories

  1. AutoPeptideML: Automated Machine Learning for Building Trustworthy Peptide Bioactivity Predictors

    Article • November 2023, Cold Spring Harbor Laboratory Press

    Dr Clement Agoni

  2. Computational screening of neuropilin 1 unveils novel potential anti‐SARS‐CoV‐2 therapeutics

    Article • Chemistry & Biodiversity, October 2023, Wiley

    Dr Clement Agoni , LATIF ADAMS

  3. Cell-Penetrating Milk-Derived Peptides with a Non-Inflammatory Profile

    Article • Molecules, October 2023, MDPI AG

    Dr Clement Agoni

  4. Dual-Target Mycobacterium tuberculosis Inhibition: Insights into the Molecular Mechanism of Antifolate Drugs

    Article • International Journal of Molecular Sciences, September 2023, MDPI AG

    Dr Clement Agoni

  5. Discovery of Potential KRAS‐SOS1 Inhibitors from South African Natural Compounds: An In silico Approach

    Article • ChemistrySelect, June 2023, Wiley

    Dr Clement Agoni

  6. Multi-dimensional structural footprint identification for the design of potential scaffolds targeting METTL3 in cancer treatment from natural compounds

    Article • Journal of Molecular Modeling, March 2023, Springer Science + Business Media

    Dr Clement Agoni

  7. Structural Insights into the Role of Pseudouridimycin Binding in Disruption of Bacterial RNA Polymerase Bridge Helix Conformational Arrangement

    Article • Current Pharmaceutical Biotechnology, March 2023, Bentham Science Publishers

    Dr Clement Agoni , Dr Mahmoud Soliman

  8. Artificial Intelligence, Machine Learning, and Big Data for Ebola Virus Drug Discovery

    Article • Pharmaceuticals, February 2023, MDPI AG

    Dr Clement Agoni

  9. In silico identification of potential PvFKBP35 inhibitors from Entadrophragma angolense Limonoids extracts as antimalarial agents

    Article • Informatics in Medicine Unlocked, January 2023, Elsevier

    LATIF ADAMS, Dr Clement Agoni

  10. Modelling the Transitioning of SARS-CoV-2 nsp3 and nsp4 Lumenal Regions towards a More Stable State on Complex Formation

    Article • International Journal of Molecular Sciences, December 2022, MDPI AG

    Dr Clement Agoni

  11. BuDb: A Curated Drug Discovery Database for Buruli Ulcer

    Article • Journal of Computational Biophysics and Chemistry, October 2022, World Scientific Pub Co Pte Lt

    Dr Clement Agoni

  12. Characterization of the binding of MRTX1133 as an avenue for the discovery of potential KRASG12D inhibitors for cancer therapy

    Article • Scientific Reports, October 2022, Springer Science + Business Media

    Dr Clement Agoni

  13. Probing Alterations in MDM2 Catalytic Core Structure Effect of Garcinia Mangostana Derivatives: Insight from Molecular Dynamics Simulations

    Article • Cell Biochemistry and Biophysics, October 2022, Springer Science + Business Media

    Dr Clement Agoni

  14. Molecular Modelling and Atomistic Insights into the Binding Mechanism of MmpL3 Mtb

    Article • Chemistry & Biodiversity, August 2022, Wiley

    Dr Clement Agoni

  15. Repurposing antiviral phytochemicals from the leaf extracts of Spondias mombin (Linn) towards the identification of potential SARSCOV-2 inhibitors

    Article • Scientific Reports, June 2022, Springer Science + Business Media

    Dr Clement Agoni

  16. Unravelling the Structural Mechanism of Action of 5-methyl-5-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione in Dual-Targeting Tankyrase 1 and 2: A Novel Avenue in Cancer Therapy

    Article • Cell Biochemistry and Biophysics, May 2022, Springer Science + Business Media

    Dr Clement Agoni

  17. Talazoparib Dual-targeting on Poly (ADP-ribose) Polymerase-1 and -16 Enzymes Offers a Promising Therapeutic Strategy in Small Cell Lung Cancer Therapy: Insight from Biophysical Computations

    Article • Cell Biochemistry and Biophysics, May 2022, Springer Science + Business Media

    Dr Clement Agoni

  18. Novel Sunifiram-carbamate hybrids as potential dual acetylcholinesterase inhibitor and NMDAR co-agonist: simulation-guided analogue design and pharmacological screening

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, April 2022, Taylor & Francis

    Dr Clement Agoni

  19. Exploring the inhibitory mechanism of resorcinylic isoxazole amine NVP-AUY922 towards the discovery of potential heat shock protein 90 (Hsp90) inhibitors

    Article • Scientific African, March 2022, Elsevier

    Dr Clement Agoni

  20. Conjugated Dienones from Differently Substituted Cinnamaldehyde as Highly Potent Monoamine Oxidase-B Inhibitors: Synthesis, Biochemistry, and Computational Chemistry

    Article • ACS Omega, February 2022, American Chemical Society (ACS)

    Dr Clement Agoni

  21. Extended double bond conjugation in the chalcone framework favours MAO-B inhibition: A structural perspective on molecular dynamics

    Article • Combinatorial Chemistry & High Throughput Screening, February 2022, Bentham Science Publishers

    Dr Clement Agoni

  22. Mesembryanthemum tortuosum L. alkaloids modify anxiety-like behaviour in a zebrafish model

    Article • Journal of Ethnopharmacology, February 2022, Elsevier

    Dr Clement Agoni

  23. Cannabigerol: a bibliometric overview and review of research on an important phytocannabinoid

    Article • Phytochemistry Reviews, January 2022, Springer Science + Business Media

    Dr Clement Agoni

  24. Prioritizing the Catalytic Gatekeepers through Pan- Inhibitory Mechanism of Entrectinib against ALK, ROS1 and TRKA Tyrosine Kinases

    Article • Cell Biochemistry and Biophysics, January 2022, Springer Science + Business Media

    Dr Clement Agoni

  25. Dual‐Inhibition of Human N ‐Myristoyltransferase Subtypes Halts Common Cold Pathogenesis: Atomistic Perspectives from the Case of IMP‐1088**

    Article • Chemistry & Biodiversity, January 2022, Wiley

    Dr Clement Agoni

  26. Dual enzymatic inhibitory mechanism of WM382 on plasmepsin IX and X: Atomistic perspectives from dynamic analysis

    Article • Informatics in Medicine Unlocked, January 2022, Elsevier

    Dr Clement Agoni

  27. Highlighting the mechanistic role of Olutasidenib (FT-2102) in the selective inhibition of mutated isocitrate dehydrogenase 1 (mIDH1) in cancer therapy

    Article • Informatics in Medicine Unlocked, January 2022, Elsevier

    Dr Clement Agoni

  28. Disrupting the characteristic twist motion; tailored in silico approach towards the design of plasmepsin inhibitors

    Article • Informatics in Medicine Unlocked, January 2022, Elsevier

    Dr Clement Agoni

  29. Replacement of Chalcone-Ethers with Chalcone-Thioethers as Potent and Highly Selective Monoamine Oxidase-B Inhibitors and Their Protein-Ligand Interactions

    Article • Pharmaceuticals, November 2021, MDPI AG

    Dr Clement Agoni

  30. Glioma-Targeted Therapeutics: Computer-Aided Drug Design Prospective

    Article • Journal of Protein Chemistry, September 2021, Springer Science + Business Media

    Dr Clement Agoni

  31. Unravelling the Mechanistic Role of Quinazolinone Pharmacophore in the Inhibitory Activity of Bis-quinazolinone Derivative on Tankyrase-1 in the Treatment of Colorectal Cancer (CRC) and Non-small Cell Lung Cancer (NSCLC): A Computational Approach

    Article • Cell Biochemistry and Biophysics, August 2021, Springer Science + Business Media

    Dr Clement Agoni

  32. The Binding of Remdesivir to SARS-CoV-2 RNA-Dependent RNA Polymerase May Pave The Way Towards the Design of Potential Drugs for COVID-19 Treatment

    Article • Current Pharmaceutical Biotechnology, August 2021, Bentham Science Publishers

    Dr Clement Agoni , Dr Mahmoud Soliman

  33. In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2

    Article • Journal of Biomolecular Structure and Dynamics, June 2021, Taylor & Francis

    Dr Clement Agoni

  34. Exploiting the antiviral properties of selected phytochemicals from leaf extracts of Spondias mombin (Linn): A computational repurposing approach toward the discovery of potential SARS-CoV-2 inhibitors.

    Article • June 2021, Research Square

    Dr Clement Agoni

  35. Dual‐Knockout of Mutant Isocitrate Dehydrogenase 1 and 2 Subtypes Towards Glioma Therapy: Structural Mechanistic Insights on the Role of Vorasidenib

    Article • Chemistry & Biodiversity, June 2021, Wiley

    Dr Clement Agoni

  36. Piece of the puzzle: Remdesivir disassembles the multimeric SARS-CoV-2 RNA-dependent RNA polymerase complex

    Article • Cell Biochemistry and Biophysics, April 2021, Springer Science + Business Media

    Dr Clement Agoni

  37. ‘Finding the needle in the haystack’- will natural products fit for purpose in the treatment of cryptosporidiosis? – A theoretical perspective

    Article • Molecular Simulation, March 2021, Taylor & Francis

    Dr Clement Agoni

  38. Influenza Viruses: Harnessing the Crucial Role of the M2 Ion-Channel and Neuraminidase toward Inhibitor Design

    Article • Molecules, February 2021, MDPI AG

    Dr Clement Agoni

  39. A probable means to an end: exploring P131 pharmacophoric scaffold to identify potential inhibitors of Cryptosporidium parvum inosine monophosphate dehydrogenase

    Article • Journal of Molecular Modeling, January 2021, Springer Science + Business Media

    Dr Clement Agoni

  40. Elucidating the Disparate Inhibitory Mechanisms of Novel 1-Heteroaryl1,3-Propanediamine Derivatives and Maraviroc towards C-C Chemokine Receptor 5: Insights for Structural Modifications in HIV-1 Drug Discovery

    Article • Medicinal Chemistry, December 2020, Bentham Science Publishers

    Dr Clement Agoni

  41. In Silico Repurposing of J147 for Neonatal Encephalopathy Treatment: Exploring Molecular Mechanisms of Mutant Mitochondrial ATP Synthase

    Article • Current Pharmaceutical Biotechnology, December 2020, Bentham Science Publishers

    Dr Clement Agoni , Dr Mahmoud Soliman

  42. Therapeutic Path to Double Knockout: Investigating the Selective Dual-Inhibitory Mechanisms of Adenosine Receptors A1 and A2 by a Novel Methoxy-Substituted Benzofuran Derivative in the Treatment of Parkinson’s Disease

    Article • Cell Biochemistry and Biophysics, November 2020, Springer Science + Business Media

    Dr Clement Agoni

  43. Molecular Basis of P131 Cryptosporidial-IMPDH Selectivity—A Structural, Dynamical and Mechanistic Stance

    Article • Cell Biochemistry and Biophysics, October 2020, Springer Science + Business Media

    Dr Clement Agoni

  44. Identification of potential SARS-CoV-2 inhibitors from South African medicinal plant extracts using molecular modelling approaches

    Article • South African Journal of Botany, September 2020, Elsevier

    Dr Clement Agoni

  45. In vitro, in silico studies of newly isolated tetrahydro-4-(7-hydroxy-10-methoxy-6, 14-dimethyl-15-m-tolylpentadec-13-enyl) pyran-2-one and isobutyryl acetate compounds from Alstonia boonei stem bark

    Article • Journal of Molecular Structure, September 2020, Elsevier

    Dr Clement Agoni

  46. The recent application of 3D-QSAR and docking studies to novel HIV-protease inhibitor drug discovery

    Article • Expert Opinion on Drug Discovery, July 2020, Taylor & Francis

    Dr Clement Agoni

  47. ‘Polymorphism-aided’ Selective Targeting and Inhibition of Caspase-6 by a Novel Allosteric Inhibitor Towards Efficient Alzheimer’s Disease Treatment

    Article • Cell Biochemistry and Biophysics, June 2020, Springer Science + Business Media

    Dr Clement Agoni

  48. An Update on the Pharmacological Usage of Curcumin: Has it Failed in the Drug Discovery Pipeline?

    Article • Cell Biochemistry and Biophysics, June 2020, Springer Science + Business Media

    Dr Clement Agoni

  49. Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?

    Article • Journal of Molecular Modeling, May 2020, Springer Science + Business Media

    Dr Clement Agoni

  50. Triple Mycobacterial ATP-synthase mutations impedes Bedaquiline binding: Atomistic and structural perspectives

    Article • Computational Biology and Chemistry, April 2020, Elsevier

    Dr Clement Agoni

  51. Exploring the ring potential of 2,4-diaminopyrimidine derivatives towards the identification of novel caspase-1 inhibitors in Alzheimer’s disease therapy

    Article • Journal of Molecular Modeling, March 2020, Springer Science + Business Media

    Dr Clement Agoni

  52. Lipid‐Embedded Molecular Dynamics Simulation Model for Exploring the Reverse Prostaglandin D2 Agonism of CT‐133 towards CRTH2 in the Treatment of Type‐2 Inflammation Dependent Diseases

    Article • Chemistry & Biodiversity, March 2020, Wiley

    Dr Clement Agoni

  53. The Dual-Targeting Activity of the Metabolite Substrate of Para-amino Salicyclic Acid in the Mycobacterial Folate Pathway: Atomistic and Structural Perspectives

    Article • Journal of Protein Chemistry, February 2020, Springer Science + Business Media

    Dr Clement Agoni

  54. Zoning in on Tankyrases: A Brief Review on the Past, Present and Prospective Studies

    Article • Anti-Cancer Agents in Medicinal Chemistry, January 2020, Bentham Science Publishers

    Dr Clement Agoni , Dr Mahmoud Soliman

  55. Same Target, Different Therapeutic Outcomes: The Case of CAY10471 and Fevipiprant on CRTh2 Receptor in Treatment of Allergic Rhinitis and Asthma

    Article • Combinatorial Chemistry & High Throughput Screening, December 2019, Bentham Science Publishers

    Dr Clement Agoni

  56. Human Rhinovirus Inhibition Through Capsid “Canyon” Perturbation: Structural Insights into The Role of a Novel Benzothiophene Derivative

    Article • Cell Biochemistry and Biophysics, December 2019, Springer Science + Business Media

    Dr Clement Agoni

  57. From the Explored to the Unexplored: Computer-Tailored Drug Design Attempts in the Discovery of Selective Caspase Inhibitors

    Article • Combinatorial Chemistry & High Throughput Screening, December 2019, Bentham Science Publishers

    Dr Clement Agoni

  58. Tweaking α-galactoceramides: Probing the dynamical mechanisms of improved recognition for invariant natural killer T-cell receptor in cancer immunotherapeutics

    Article • Current Pharmaceutical Biotechnology, November 2019, Bentham Science Publishers

    Dr Clement Agoni

  59. CF 3 ‐Pyridinyl Substitution on Antimalarial Therapeutics: Probing Differential Ligand Binding and Dynamical Inhibitory Effects of a Novel Triazolopyrimidine‐Based Inhibitor on Plasmodium falciparum Dihyd...

    Article • Chemistry & Biodiversity, November 2019, Wiley

    Dr Clement Agoni

  60. Turning to Computer-aided Drug Design in the Treatment of Diffuse Large B-cell Lymphoma: Has it been Helpful?

    Article • Anti-Cancer Agents in Medicinal Chemistry, October 2019, Bentham Science Publishers

    Dr Clement Agoni

  61. ‘Piperazining’ the catalytic gatekeepers: unraveling the pan-inhibition of SRC kinases; LYN, FYN and BLK by masitinib

    Article • Future Medicinal Chemistry, September 2019, Future Science

    Dr Clement Agoni

  62. Broadening the horizon: Integrative pharmacophore-based and cheminformatics screening of novel chemical modulators of mitochondria ATP synthase towards interventive Alzheimer’s disease therapy

    Article • Medical Hypotheses, September 2019, Elsevier

    Dr Clement Agoni

  63. Deciphering the canonical blockade of activated Hageman factor (FXIIa) by benzamidine in the coagulation cascade: A thorough dynamical perspective

    Article • Chemical Biology & Drug Design, July 2019, Wiley

    Dr Clement Agoni

  64. Drug promiscuity: Exploring the polypharmacology potential of 1, 3, 6-trisubstituted 1, 4-diazepane-7-ones as an inhibitor of the ‘god father’ of immune checkpoint

    Article • Computational Biology and Chemistry, June 2019, Elsevier

    Dr Clement Agoni

  65. Deciphering the ‘Elixir of Life’: Dynamic Perspectives into the Allosteric Modulation of Mitochondrial ATP Synthase by J147, a Novel Drug in the Treatment of Alzheimer's Disease

    Article • Chemistry & Biodiversity, May 2019, Wiley

    Dr Clement Agoni

  66. Halting ionic shuttle to disrupt the synthetic machinery—Structural and molecular insights into the inhibitory roles of Bedaquiline towards Mycobacterium tuberculosis ATP synthase in the treatment of tuberculosis

    Article • Journal of Cellular Biochemistry, May 2019, Wiley

    Dr Clement Agoni

  67. Recruiting monomer for dimer formation: resolving the antagonistic mechanisms of novel immune check point inhibitors against Programmed Death Ligand-1 in cancer immunotherapy

    Article • Molecular Simulation, March 2019, Taylor & Francis

    Dr Mahmoud Soliman, Dr Clement Agoni

  68. The irony of chirality – unveiling the distinct mechanistic binding and activities of 1-(3-(4-amino-5-(7-methoxy-5-methylbenzo[b]thiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl)prop-2-en-1-one enantiomers as irrevers...

    Article • Organic & Biomolecular Chemistry, January 2019, Royal Society of Chemistry

    Dr Clement Agoni

  69. A dual target of Plasmepsin IX and X: Unveiling the atomistic superiority of a core chemical scaffold in malaria therapy

    Article • Journal of Cellular Biochemistry, November 2018, Wiley

    Dr Clement Agoni

  70. Microbes, not humans: exploring the molecular basis of Pseudouridimycin selectivity towards bacterial and not human RNA polymerase

    Article • Biotechnology Letters, October 2018, Springer Science + Business Media

    Dr Clement Agoni

  71. Exploring the C-terminal tail dynamics: therapeutic activities of novel CRMP-2 inhibitors

    Article • Chemistry & Biodiversity, October 2018, Wiley

    Dr Clement Agoni

  72. Covalent simulations of covalent/irreversible enzyme inhibition in drug discovery

    Article • Future Medicinal Chemistry, October 2018, Future Science

    Dr Clement Agoni , Dr Mahmoud Soliman

  73. An update on the discovery and development of selective heat shock protein inhibitors as anti-cancer therapy

    Article • Expert Opinion on Drug Discovery, September 2018, Taylor & Francis

    Dr Clement Agoni , Dr Mahmoud Soliman

  74. Probing Gallate-Mediated Selectivity and High-Affinity Binding of Epigallocatechin Gallate: a Way-Forward in the Design of Selective Inhibitors for Anti-apoptotic Bcl-2 Proteins

    Article • Applied Biochemistry and Biotechnology, August 2018, Springer Science + Business Media

    Dr Clement Agoni

  75. Computational co-administration of Rifampin and a novel MTB RNAP inhibitor

    Article • Combinatorial Chemistry & High Throughput Screening, August 2018, Bentham Science Publishers

    Dr Mahmoud Soliman, Dr Clement Agoni

  76. Covalent Inhibition in Drug Discovery: Filling the Void in Literature

    Article • Current Topics in Medicinal Chemistry, July 2018, Bentham Science Publishers

    Dr Clement Agoni , Dr Mahmoud Soliman

  77. Co-inhibition as a strategic therapeutic approach to overcome rifampin resistance in tuberculosis therapy: atomistic insights

    Article • Future Medicinal Chemistry, June 2018, Future Science

    Dr Mahmoud Soliman, Dr Clement Agoni

  78. Allosteric inhibition induces an open WPD-loop: a new avenue towards glioblastoma therapy

    Article • RSC Advances, January 2018, Royal Society of Chemistry

    Dr Clement Agoni

  79. Normal Non-HDL Cholesterol, Low Total Cholesterol, and HDL Cholesterol Levels in Sickle Cell Disease Patients in the Steady State: A Case-Control Study of Tema Metropolis

    Article • Journal of Lipids, January 2016, Hindawi Publishing Corporation

    Prince Adoba, Dr Clement Agoni , Dr Patrick Adu