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Olajumoke Oyebode, Ochuko Lucky Erukainure, Lindiwe Zuma, Collins U. Ibeji, Neil Anthony Koorbanally & Md. Shahidul Islam. (2022) In vitro and computational studies of the antioxidant and anti-diabetic properties of Bridelia ferruginea. Journal of Biomolecular Structure and Dynamics 40:9, pages 3989-4003.
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Sarentha Chetty, Soumendranath Bhakat, Alberto J.M. Martin & Mahmoud E.S. Soliman. (2016) Multi-drug resistance profile of PR20 HIV-1 protease is attributed to distorted conformational and drug binding landscape: molecular dynamics insights. Journal of Biomolecular Structure and Dynamics 34:1, pages 135-151.
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Bradley S. Harris, Karteek K. Bejagam & Marcel D. Baer. (2023) Development of a Systematic and Extensible Force Field for Peptoids (STEPs). The Journal of Physical Chemistry B 127:29, pages 6573-6584.
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Brigitta Elsässer & Peter Goettig. (2021) Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies. International Journal of Molecular Sciences 22:6, pages 3232.
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Rajan Sharma, Jacques Joubert, Hong Su, Mino R. Caira & Sarel F. Malan. (2020) Synthesis, crystal structure, DFT studies and biological evaluation of N-benzamido derivatives of oxahexacycloundecyl amines: A case of enantiomerism leading to molecular disorder. Journal of Molecular Structure 1215, pages 128248.
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Monsurat M. Lawal, Zainab K. Sanusi, Thavendran Govender, Glenn E.M. Maguire, Bahareh Honarparvar & Hendrik G. Kruger. (2020) From Recognition to Reaction Mechanism: An Overview on the Interactions between HIV-1 Protease and its Natural Targets. Current Medicinal Chemistry 27:15, pages 2514-2549.
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Olajumoke Arinola Oyebode, Ochuko Lucky Erukainure, Collins Ibeji, Neil Anthony Koorbanally & Md. Shahidul Islam. (2019)
Crassocephalum rubens
, a leafy vegetable, suppresses oxidative pancreatic and hepatic injury and inhibits key enzymes linked to type 2 diabetes: An ex vivo and in silico study
. Journal of Food Biochemistry 43:8.
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Anthony C. Ekennia, Elochukwu C. Ibezim, Obinna C. Okpareke, Collins U. Ibeji, Chigozie J.O. Anarado, Ilknur Babahan, Burak Coban, Bahruz Abulhasanov, Füsun Cömert & Oguejiofo T. Ujam. (2019) Novel 3‐Hydroxy‐2‐naphthoic hydrazone and Ni(II), Co(II) and Cu(II) Complexes: Synthesis, Spectroscopic Characterization, Antimicrobial, DNA Cleavage and Computational Studies. Applied Organometallic Chemistry 33:6, pages e4913.
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Ogadimma D. Okagu, Kenneth C. Ugwu, Collins U. Ibeji, Anthony C. Ekennia, Obinna C. Okpareke, Chigozie J. Ezeorah, Chigozie J.O. Anarado, Ilknur Babahan, Burak Coban, Ufuk Yıldız, Füsun Cömert & Oguejiofo T. Ujam. (2019) Synthesis and characterization of Cu(II), Co(II) and Ni(II) complexes of a benzohydrazone derivative: Spectroscopic, DFT, antipathogenic and DNA binding studies. Journal of Molecular Structure 1183, pages 107-117.
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Zainab K. Sanusi, Thavendran Govender, Glenn E. M. Maguire, Sibusiso B. Maseko, Johnson Lin, Hendrik G. Kruger & Bahareh Honarparvar. (2018) An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑N↑L PR mutant. Journal of Computer-Aided Molecular Design 32:3, pages 459-471.
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Z.K. Sanusi, T. Govender, G.E.M. Maguire, S.B. Maseko, J. Lin, H.G. Kruger & B. Honarparvar. (2017) Investigation of the binding free energies of FDA approved drugs against subtype B and C-SA HIV PR: ONIOM approach. Journal of Molecular Graphics and Modelling 76, pages 77-85.
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Suri Moonsamy, Soumendranath Bhakat, Muthusamy Ramesh & Mahmoud E. S. Soliman. (2016) Identification of Binding Mode and Prospective Structural Features of Novel Nef Protein Inhibitors as Potential Anti-HIV Drugs. Cell Biochemistry and Biophysics 75:1, pages 49-64.
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Husain A. Lockhat, José R. A. Silva, Cláudio N. Alves, Thavendran Govender, Jerônimo Lameira, Glenn E. M. Maguire, Yasien Sayed & Hendrik G. Kruger. (2016) Binding Free Energy Calculations of Nine FDA-approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer. Chemical Biology & Drug Design 87:4, pages 487-498.
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Shaimaa M. Ahmed, Glenn E. M. Maguire, Hendrik G. Kruger & Thirumala Govender. (2014) The Impact of Active Site Mutations of South African HIV PR on Drug Resistance: Insight from Molecular Dynamics Simulations, Binding Free Energy and Per-Residue Footprints. Chemical Biology & Drug Design 83:4, pages 472-481.
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Suri Moonsamy & Mahmoud E. S. Soliman. (2013) Dual acting HIV inhibitors: integrated rational in silico design strategy. Medicinal Chemistry Research 23:2, pages 682-689.
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Bahareh Honarparvar, Thavendran Govender, Glenn E. M. Maguire, Mahmoud E. S. Soliman & Hendrik G. Kruger. (2013) Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity. Chemical Reviews 114:1, pages 493-537.
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Mahmoud E. S. Soliman. (2013) A Hybrid Structure/Pharmacophore-Based Virtual Screening Approach to Design Potential Leads: A Computer-Aided Design of South African HIV-1 Subtype C Protease Inhibitors. Drug Development Research 74:5, pages 283-295.
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Mitesh Patel, Nanda K Mandava, Ramya Krishna Vadlapatla & Ashim K Mitra. (2013) Recent patents and emerging therapeutics for HIV infections: a focus on protease inhibitors. Pharmaceutical Patent Analyst 2:4, pages 513-538.
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