QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu
Published in Journal of Genetic Engineering and Biotechnology (17.06.2022)
Published in Journal of Genetic Engineering and Biotechnology (17.06.2022)
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Journal Article
Structure-based simulated scanning of rheumatoid arthritis inhibitors: 2D-QSAR, 3D-QSAR, docking, molecular dynamics simulation, and lipophilicity indices calculation
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu
Published in Scientific African (01.03.2022)
Published in Scientific African (01.03.2022)
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Journal Article
Exploring the potential of aqueous extracts of Artemisia annua ANAMED (A3) for developing new anti‐malarial agents: In vivo and silico computational approach
Apeh, Victor Onukwube, Okafor, Kennedy Chinedu, Chukwuma, Ifeoma Felicia, Uzoeto, Henrietta Onyinye, Chinebu, Titus Ifeanyi, Nworah, Florence Nkechi, Edache, Emmanuel Israel, Okafor, Ijeoma Peace, Anthony, Okoronkwo Chukwunenye
Published in Engineering reports (Hoboken, N.J.) (01.09.2024)
Published in Engineering reports (Hoboken, N.J.) (01.09.2024)
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Journal Article
Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment
Edache, Emmanuel Israel, Uzairu, Adamu, Shallangwa, Gideon Adamu, Mamza, Paul Andrew
Published in Future journal of pharmaceutical sciences (30.10.2021)
Published in Future journal of pharmaceutical sciences (30.10.2021)
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Journal Article
Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running effective virtual screening campaigns on the autoimmune disorder and SARS-CoV-2 main protease
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu, Yagin, Fatma Hilal, Abdel Samee, Nagwan, Mahmoud, Noha F.
Published in Frontiers in molecular biosciences (01.09.2023)
Published in Frontiers in molecular biosciences (01.09.2023)
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Journal Article
Methimazole and propylthiouracil design as a drug for anti-graves' disease: Structural studies, Hirshfeld surface analysis, DFT calculations, molecular docking, molecular dynamics simulations, and design as a drug for anti-graves' disease
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu, Azam, Mohammad, Min, Kim
Published in Journal of molecular structure (05.10.2023)
Published in Journal of molecular structure (05.10.2023)
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Journal Article
Computational evaluation of the inhibitory potential of some urea, thiourea, and selenourea derivatives of diselenides against leishmaniasis: 2D-QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation
Ugbe, Fabian Audu, Edache, Emmanuel Israel, Adeniji, Shola Elijah, Arthur, David Ebuka, Ajala, Abduljelil, Adawara, Samuel Ndaghiya, Ejeh, Stephen, Ibrahim, Zakari Ya'U
Published in Journal of molecular structure (15.04.2024)
Published in Journal of molecular structure (15.04.2024)
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Journal Article
Evaluation of novel Anti-SARS-CoV-2 compounds by targeting nucleoprotein and envelope protein through homology modeling, docking simulations, ADMET, and molecular dynamic simulations with the MM/GBSA calculation
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu, Ibrahim, Muhammad Tukur
Published in Intelligent Pharmacy (01.06.2024)
Published in Intelligent Pharmacy (01.06.2024)
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Journal Article
Theoretical Investigation of the Cooperation of Iminoguanidine with the Enzymes-Binding Domain of Covid-19 and Bacterial Lysozyme Inhibitors and their Pharmacokinetic Properties
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu
Published in Journal of the Mexican Chemical Society (01.12.2022)
Published in Journal of the Mexican Chemical Society (01.12.2022)
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Journal Article
DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid: a potent inhibitor of Graves’ disease
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu, Ibrahim, Muhammad Tukur
Published in Journal of Umm Al-Qura University for Applied Sciences (05.04.2024)
Published in Journal of Umm Al-Qura University for Applied Sciences (05.04.2024)
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Journal Article
Towards designing of some potential new autoimmune disorder inhibitors using crystal structures and Hirshfeld surface analyses in combination with molecular docking and molecular dynamics simulations
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu, Ibrahim, Muhammad Tukur
Published in Intelligent Pharmacy (01.04.2024)
Published in Intelligent Pharmacy (01.04.2024)
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Journal Article
Design of some potent non-toxic Autoimmune disorder inhibitors based on 2D-QSAR, CoMFA, molecular docking, and molecular dynamics investigations
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu, Ibrahim, Muhammad Tukur
Published in Intelligent Pharmacy (01.01.2024)
Published in Intelligent Pharmacy (01.01.2024)
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Journal Article
Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis
Ugbe, Fabian Audu, Shallangwa, Gideon Adamu, Uzairu, Adamu, Abdulkadir, Ibrahim, Edache, Emmanuel Israel, Al-Megrin, Wafa Abdullah I., Al-Shouli, Samia T., Wang, Ying, Abdalla, Mohnad
Published in Journal of biomolecular structure & dynamics (08.11.2023)
Published in Journal of biomolecular structure & dynamics (08.11.2023)
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Journal Article
Theoretical Investigation of the Cooperation of Iminoguanidine with the Enzymes-Binding Domain of Covid-19 and Bacterial Lysozyme Inhibitors and their Pharmacokinetic Properties: Iminoguanidine Derivatives as Multi-target Lead Compound Against Covid-19 and Pseudomonas aeruginosa
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu
Published in Journal of the Mexican Chemical Society (05.10.2022)
Published in Journal of the Mexican Chemical Society (05.10.2022)
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Journal Article
In-silico screening and ADMET evaluation of therapeutic MAO-B inhibitors against Parkinson disease
Ajala, Abduljelil, Eltayb, Wafa Ali, Abatyough, Terungwa Michael, Ejeh, Stephen, El fadili, Mohamed, Otaru, Habiba Asipita, Edache, Emmanuel Israel, Abdulganiyyu, A. Ibrahim, Areguamen, Omole Isaac, Patil, Shashank M., Ramu, Ramith
Published in Intelligent Pharmacy (01.08.2024)
Published in Intelligent Pharmacy (01.08.2024)
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Journal Article
Molecular phylogeny, Sequence-based drug design, Docking built virtual screening, dynamics simulations, and ADMET properties of thiazolino 2-pyridone amide derivatives as an inhibitor of Chlamydia trachomatis and SARS-CoV-2 protein
EDACHE, Emmanuel, UZAİRU, Adamu, MAMZA, Paul Andrew, SHALLANGWA, Gideon Adamu
Published in Turkish Computational and Theoretical Chemistry (2024)
Published in Turkish Computational and Theoretical Chemistry (2024)
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Journal Article
QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate
Edache, Emmanuel Israel, Uzairu, Adamu, Mamza, Paul Andrew, Shallangwa, Gideon Adamu
Published in Journal, genetic engineering & biotechnology (01.12.2022)
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Published in Journal, genetic engineering & biotechnology (01.12.2022)
Journal Article
Investigation of salicylidene acylhydrazides derivatives: Molecular Docking, ADMET, and Molecular Dynamic Simulations were used in conjunction towards the design of new Yersinia pseudotuberculosis inhibitors
EDACHE, Emmanuel, UZAİRU, Adamu, MAMZA, Paul Andrew, SHALLANGWA, Gideon Adamu
Published in Turkish Computational and Theoretical Chemistry (15.06.2022)
Published in Turkish Computational and Theoretical Chemistry (15.06.2022)
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Journal Article
Docking Simulations and Virtual Screening to find Novel Ligands for T3S in Yersinia pseudotuberculosis YPIII, A drug target for type III secretion (T3S) in the Gram-negative pathogen Yersinia pseudotuberculosis
Emmanuel Edache, Uzairu Adamu, Paul Mamza, Shallangwa Gideon
Published in Chemical review and letters (01.05.2021)
Published in Chemical review and letters (01.05.2021)
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Journal Article