[HTML][HTML] The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials
Antimicrobial resistance (AMR) has become more of a concern in recent decades,
particularly in infections associated with global public health threats. The development of …
particularly in infections associated with global public health threats. The development of …
Computer-aided drug design boosts RAS inhibitor discovery
G Wang, Y Bai, J Cui, Z Zong, Y Gao, Z Zheng - Molecules, 2022 - mdpi.com
The Rat Sarcoma (RAS) family (NRAS, HRAS, and KRAS) is endowed with GTPase activity
to regulate various signaling pathways in ubiquitous animal cells. As proto-oncogenes, RAS …
to regulate various signaling pathways in ubiquitous animal cells. As proto-oncogenes, RAS …
Multi-bioinformatics revealed potential biomarkers and repurposed drugs for gastric adenocarcinoma-related gastric intestinal metaplasia
GT Andersen, A Ianevski, M Resell, N Pojskic… - npj Systems Biology …, 2024 - nature.com
Biomarkers associated with the progression from gastric intestinal metaplasia (GIM) to
gastric adenocarcinoma (GA), ie, GA-related GIM, could provide valuable insights into …
gastric adenocarcinoma (GA), ie, GA-related GIM, could provide valuable insights into …
Antimicrobial activities and docking studies of new Schiff base ligand and its Cu (II), Zn (II) and Ni (II) Complexes: Synthesis and Characterization
D Dinku, TB Demissie, IN Beas… - Inorganic Chemistry …, 2024 - Elsevier
New Schiff base ligand (E)-2-(((7-chloro-2-hydroxyquinolin-3-yl) methylene) amino)-3-
phenylpropanoic acid was synthesized using 2, 7-dichloroquinoline-3-carboaldehyde and …
phenylpropanoic acid was synthesized using 2, 7-dichloroquinoline-3-carboaldehyde and …
Selectivity Mechanism of Pyrrolopyridone Analogues Targeting Bromodomain 2 of Bromodomain-Containing Protein 4 from Molecular Dynamics Simulations
M Shi, X Zheng, Y Zhou, Y Yin, Z Lu, Z Zou, Y Hu… - ACS …, 2023 - ACS Publications
Bromodomain and extra-terminal domain (BET) proteins play an important role in epigenetic
regulation and are linked to several diseases; therefore, they are interesting targets. BET …
regulation and are linked to several diseases; therefore, they are interesting targets. BET …
Leveraging computational tools to combat malaria: assessment and development of new therapeutics
NB Ncube, M Tukulula, KG Govender - Journal of Cheminformatics, 2024 - Springer
As the world grapples with the relentless challenges posed by diseases like malaria, the
advent of sophisticated computational tools has emerged as a beacon of hope in the quest …
advent of sophisticated computational tools has emerged as a beacon of hope in the quest …
[HTML][HTML] In Vitro and In Silico Studies of the Antimicrobial Activity of Prenylated Phenylpropanoids of Green Propolis and Their Derivatives against Oral Bacteria
TM Vieira, JG Barco, SL de Souza, ALO Santos… - Antibiotics, 2024 - mdpi.com
Artepillin C, drupanin, and plicatin B are prenylated phenylpropanoids that naturally occur in
Brazilian green propolis. In this study, these compounds and eleven of their derivatives were …
Brazilian green propolis. In this study, these compounds and eleven of their derivatives were …
Identification of defactinib derivatives targeting focal adhesion kinase using ensemble docking, molecular dynamics simulations and binding free energy calculations
C Guo, Q Li, J Xiao, F Ma, X Xia… - Journal of Biomolecular …, 2023 - Taylor & Francis
Focal adhesion kinase (FAK) belongs to the nonreceptor tyrosine kinases, which selectively
phosphorylate tyrosine residues on substrate proteins. FAK is associated with bladder …
phosphorylate tyrosine residues on substrate proteins. FAK is associated with bladder …
Structural insights into the interactions of belumosudil with rho-associated coiled-coil containing protein kinases 1 and 2 based on molecular docking, molecular …
M Shi, J Liu, S Fu, H Pei, B Peng, Y Wen… - Journal of …, 2023 - World Scientific
Rho-associated coiled-coil containing protein kinases (ROCKs) are members of the cyclic
adenosine monophosphate-dependent protein kinase/protein kinase G/protein kinase C …
adenosine monophosphate-dependent protein kinase/protein kinase G/protein kinase C …
The Potency of Java Apple (Syzygium samarangense) AS α-Glucosidase and α-Amylase Inhibitor: An In-Silico Approach
T Tukiran, AR Setiawan, IC Constat, FN Safitri - Tropical Journal of Natural …, 2023 - ajol.info
Diabetes remains one of the health issues in Indonesia. The number of diabetes patients is
increasing each year. The number of diabetes patients also impacts the use of diabetes …
increasing each year. The number of diabetes patients also impacts the use of diabetes …