Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics …

SC Ja'afaru, A Uzairu, I Bayil, MS Sallau, GI Ndukwe… - Plos one, 2024 - journals.plos.org
Schistosomiasis is a neglected tropical disease which imposes a considerable and enduring
impact on affected regions, leading to persistent morbidity, hindering child development …

Methimazole and propylthiouracil design as a drug for anti-graves' disease: Structural studies, Hirshfeld surface analysis, DFT calculations, molecular docking …

EI Edache, A Uzairu, PA Mamza… - Journal of Molecular …, 2023 - Elsevier
Methimazole (MMI) and propylthiouracil (PTU), two commonly used anti-Graves' disease
drugs, were studied using density functional theory (DFT) with the B3LYP approach and 6 …

[HTML][HTML] Theoretical investigation of the cooperation of iminoguanidine with the enzymes-binding domain of covid-19 and bacterial lysozyme inhibitors and their …

EI Edache, A Uzairu, PA Mamza… - Journal of the Mexican …, 2022 - scielo.org.mx
The investigation for innovative treatments for Pseudomonas aeruginosa and SARS-CoV-2
is a burgeoning field. Even though scientists and pharmaceutical companies have made …

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] 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 …

Quantitative structure activity relationship (QSAR) modeling study of some novel thiazolidine 4-one derivatives as potent anti-tubercular agents

A Moulishankar… - Journal of Receptors and …, 2023 - Taylor & Francis
This study aims to develop a QSAR model for Antitubercular activity. The quantitative
structure-activity relationship (QSAR) approach predicted the thiazolidine-4-ones …

2D-QSAR, Docking, Molecular Dynamics Simulations with the MM/GBSA Approaches against Graves' Disease and PTPN22

EI Edache, A Uzairu, PA Mamza… - Borneo Journal of …, 2023 - journal.umpr.ac.id
Graves' disease (GD) is an autoimmune condition that frequently causes hyperthyroidism
and thyrotoxicosis. Protein tyrosine phosphatase, non-receptor type 22 (lymphoid) isoform 1 …

[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 …

QSAR analysis for pyrimidine and pyridine derivatives as RIPK2 (receptor interacting protein kinase 2) inhibitors

S Sharma, J Sindhu, P Kumar - Journal of the Indian Chemical Society, 2023 - Elsevier
Receptor-interacting protein kinase 2 (RIPK2) is a serine/threonine kinase that contains
seven members in its family. RIPK2 inhibitors are used for the treatment of inflammatory …