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 …

Investigation of four Cd (ii) sulfonate complexes: crystal structure, Hirshfeld surface analysis, thermogravimetric and spectroscopic properties

X Wang, E Carrillo-Aravena, Y Wu, D Mei, S Wen… - …, 2023 - pubs.rsc.org
Four cadmium sulfonate complexes [Cd (L1) 2 (THU) 2] n (HL1= p-toluenesulfonic acid;
THU= thiourea)(1),[Cd (NO3)(L2)(4, 4′-bipy)(DMF)] n (HL2= 8-aminonaphthalene sulfonic …

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] 3D-QSAR, molecular docking, molecular dynamics simulations and structural studies of some selected inhibitors of the glycoprotein (GPC) of Lassa virus

EI Edache, HA Dawi, FA Ugbe - J Appl Organomet Chem, 2023 - sid.ir
ABSTRACT 3D-QSAR, comparative molecular field analysis-smart region description (SRD)
and fractional factorial design (FFD)(CoMFA-FFD), and comparative molecular field analysis …

[HTML][HTML] Towards designing of some potential new autoimmune disorder inhibitors using crystal structures and Hirshfeld surface analyses in combination with …

EI Edache, A Uzairu, PA Mamza, GA Shallangwa… - Intelligent …, 2024 - Elsevier
The emergence of multi-drug-resistant autoimmune diseases poses a significant risk to
human health and has garnered global attention. In this study, metformin and sulfasalazine …

Antibiotic resistance challenge: evaluating anthraquinones as rifampicin monooxygenase inhibitors through integrated bioinformatics analysis

MR Arabestani, M Saadat, A Taherkhani - Genomics & Informatics, 2024 - Springer
Objective Antibiotic resistance poses a pressing and crucial global public health challenge,
leading to significant clinical and health-related consequences. Substantial evidence …

Influence of paracetamol and remdesivir association on their anti-inflammatory/antiviral efficiency: A molecular docking approach

E Dönmez, C Parlak, A Direm, Ö Alver - Journal of the Indian Chemical …, 2024 - Elsevier
In recent studies, multiple drug interactions and their management for treating different
pathogens or viruses have become an interesting subject with increasing popularity. Within …

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 …

[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 …