Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis

FA Ugbe, GA Shallangwa, A Uzairu… - Journal of …, 2023 - Taylor & Francis
Leishmaniasis affects more than 12 million humans globally and a further 1 billion people
are at risk in leishmaniasis endemic areas. The lack of a vaccine for leishmaniasis coupled …

Combining docking, molecular dynamics simulations, AD-MET pharmacokinetics properties, and MMGBSA calculations to create specialized protocols for running …

EI Edache, A Uzairu, PA Mamza… - Frontiers in Molecular …, 2023 - frontiersin.org
The development of novel medicines to treat autoimmune diseases and SARS-CoV-2 main
protease (Mpro), a virus that can cause both acute and chronic illnesses, is an ongoing …

Computational evaluation of the inhibitory potential of some urea, thiourea, and selenourea derivatives of diselenides against leishmaniasis: 2D-QSAR …

FA Ugbe, EI Edache, SE Adeniji, DE Arthur… - Journal of Molecular …, 2024 - Elsevier
Leishmaniasis affects more than twelve million people globally and a further one billion
people are at risk in leishmaniasis endemic areas. The lack of a vaccine for leishmaniasis …

[PDF][PDF] Combined QSAR modeling, molecular docking screening, and pharmacokinetics analyses for the design of novel 2, 6-diarylidene cyclohexanone analogs as …

FA Ugbe, GA Shallangwa… - Progress in Chemical …, 2023 - researchgate.net
Leishmaniasis, a neglected tropical disease is known to infect over 12 million people mainly
in tropical Africa, Southeast Asia, and Latin America [1]. Visceral leishmaniasis (VL) is the …

[PDF][PDF] Theoretical studies of 2-[(E)-(3-phenylmethoxyphenyl) methylideneamino] guanidine as promising drugs against SARS-coronavirus spike glycoproteins by …

EI Edache, A Uzairu, PA Mamza… - Progress in Chemical …, 2023 - researchgate.net
Iminoguanidine is an important synthetic class in drug design because of its wide range of
pharmacological activity, which includes antibacterial [1, 2], antiviral [3], the capacity to …

DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4 …

EI Edache, A Uzairu, PA Mamza… - Journal of Umm Al-Qura …, 2024 - Springer
A calculation analysis on the molecular structure and energy of 4-methyl-3-[2-(4-nitrophenyl)-
1, 3-dioxo-2, 3-dihydro-1 H-isoindole-5-amido] benzoic acid (COD30) is carried out with the …

In-Silico Design and Evaluation of the Anti-Wolbachia Potential of Boron-Pleuromutilins

FA Ugbe, GA Shallangwa, A Uzairu… - Borneo Journal of …, 2023 - journal.umpr.ac.id
Abstract Filariasis (Lymphatic filariasis and Onchocerciasis) is a common neglected tropical
disease caused by parasitic nematodes called filarial worms, which often host the …

[PDF][PDF] Computer-Aided Drug Design and Molecular Dynamic Simulations of Inhibitors of Some Autoimmune Disorder Therapeutic Targets

EI Edache, A Uzairu, PA Mamza… - … Chem. Biochem. Res, 2024 - researchgate.net
Any disease's etiology and molecular mechanism must be well understood to design an
effective treatment plan. A broad category of illnesses known as autoimmune disorders is …

[HTML][HTML] Design of some potent non-toxic autoimmune disorder inhibitors based on 2D-QSAR, CoMFA, molecular docking, and molecular dynamics investigations

EI Edache, A Uzairu, PA Mamza, GA Shallangwa… - Intelligent …, 2024 - Elsevier
Current clinical research suggests that inhibitors of protein arginine deiminase 4 (PAD4),
major histocompatibility complex (MHC) class II HLA-DQ-ALPHA chain, and thyrotropin …

[HTML][HTML] Evaluation of novel Anti-SARS-CoV-2 compounds by targeting nucleoprotein and envelope protein through homology modeling, docking simulations, ADMET …

EI Edache, A Uzairu, PA Mamza, GA Shallangwa… - Intelligent …, 2024 - Elsevier
The current prominent virus that induces severe acute respiratory syndrome is SARS-CoV-2.
The incidence of COVID-19 cases is increasing, necessitating the immediate development …