QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a …
Background In seek of potent and non-toxic iminoguanidine derivatives formerly assessed
as active Pseudomonas aeruginosa inhibitors, a combined mathematical approach of …
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 …
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 …
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 …
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
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 …
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
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 …
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 …
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 …
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 …
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
Abstract Quantitative Structure Activity Relationship studies were carried out on
arylpiperazine derivatives to investigate their anti-proliferate activity against prostate PC-3 …
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
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 …
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
Current clinical research suggests that inhibitors of protein arginine deiminase 4 (PAD4),
major histocompatibility complex (MHC) class II HLA-DQ-ALPHA chain, and thyrotropin …
major histocompatibility complex (MHC) class II HLA-DQ-ALPHA chain, and thyrotropin …