QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a …

EI Edache, A Uzairu, PA Mamza… - Journal of Genetic …, 2022 - Elsevier
Background In seek of potent and non-toxic iminoguanidine derivatives formerly assessed
as active Pseudomonas aeruginosa inhibitors, a combined mathematical approach of …

[HTML][HTML] Structure-based simulated scanning of rheumatoid arthritis inhibitors: 2D-QSAR, 3D-QSAR, docking, molecular dynamics simulation, and lipophilicity indices …

EI Edache, A Uzairu, PA Mamza, GA Shallangwa - Scientific African, 2022 - Elsevier
Rheumatoid arthritis (RA) is an autoimmune condition in the world, affecting about 1% of the
population. It is characterized by a cartilage attack unique to the tissue in the peripheral …

Computer-aided discovery of novel SmDHODH inhibitors for schistosomiasis therapy: Ligand-based drug design, molecular docking, molecular dynamic simulations …

SC Ja'afaru, A Uzairu, S Hossain… - PLOS Neglected …, 2024 - journals.plos.org
Schistosomiasis, also known as bilharzia or snail fever, is a tropical parasitic disease
resulting from flatworms of the Schistosoma genus. This often overlooked disease has …

Virtual screening and molecular dynamics studies of novel small molecules targeting Schistosoma mansoni DHODH: identification of potential inhibitors

SC Ja'afaru, A Uzairu, VK Mishra, MS Sallau… - In Silico …, 2024 - Springer
Schistosomiasis affects more than 200 million individuals globally, mainly in underprivileged
areas, leading to long-term health issues and adding to socio-economic challenges. The …

2D-QSAR, 3D-QSAR, molecular docking, and molecular dynamics simulations in the probe of novel type I diabetes treatment

EI Edache, A Uzairu, PA Mamza… - International Journal of …, 2022 - ijnc.ir
The 2D and 3D QSAR of 30 compounds with type 1 diabetes inhibitors has been studied by
using semi-empirical methods. The parametrization (PM6) method is employed as the basic …

[PDF][PDF] A 2D-QSAR, homology modeling, docking, ADMET, and molecular dynamics simulations studies for assessment of a novel SARS-Cov-2 and Pseudomonas …

EI Edache, A Uzairu, PA Mamza… - J Virol Viral Dis, 2022 - researchgate.net
Pseudomonas aeruginosa and SARS-CoV-2 are two of the world's most hazardous
diseases. Treatments that target the enzyme or protein could be more successful and …

Molecular docking, network pharmacology, and QSAR modelling studies of benzo [c] phenanthridines–novel antileishmaniasis agents

D Kikaawa, E Vadivel - Journal of Biomolecular Structure and …, 2024 - Taylor & Francis
Leishmaniasis treatment primarily relies on chemotherapy due to lack of vaccines. However,
the low efficacy, parasite resistance, and toxicity associated with existing drugs necessitate …

In silico studies of piperazine derivatives as potent anti-proliferative agents against PC-3 prostate cancer cell lines

FA Ikwu, GA Shallangwa, PA Mamza, A Uzairu - Heliyon, 2020 - cell.com
Abstract Quantitative Structure Activity Relationship studies were carried out on
arylpiperazine derivatives to investigate their anti-proliferate activity against prostate PC-3 …

[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 …