In silico and in vitro studies for benzimidazole anthelmintics repurposing as VEGFR-2 antagonists: novel mebendazole-loaded mixed micelles with enhanced …
Cancer is a leading cause of death worldwide and its incidence is unfortunately anticipated
to rise in the next years. On the other hand, vascular endothelial growth factor receptor 2 …
to rise in the next years. On the other hand, vascular endothelial growth factor receptor 2 …
Identification of acridinedione scaffolds as potential inhibitor of DENV‐2 C protein: An in silico strategy to combat dengue
Dengue is a prominent viral disease transmitted by mosquitoes to humans that affects
mainly tropical and subtropical countries worldwide. The global spread of dengue virus …
mainly tropical and subtropical countries worldwide. The global spread of dengue virus …
[HTML][HTML] Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies
Background and aim The discovery of drugs capable of inhibiting SARS-CoV-2 is a priority
for human beings due to the severity of the global health pandemic caused by COVID-19. To …
for human beings due to the severity of the global health pandemic caused by COVID-19. To …
Investigating the structure–activity relationship of marine natural polyketides as promising SARS-CoV-2 main protease inhibitors
Since its first report in December 2019, the novel coronavirus virus, SARS-CoV-2, has
caused an unprecedented global health crisis and economic loss imposing a tremendous …
caused an unprecedented global health crisis and economic loss imposing a tremendous …
β-Blockers bearing hydroxyethylamine and hydroxyethylene as potential SARS-CoV-2 Mpro inhibitors: Rational based design, in silico, in vitro, and SAR studies for …
The global COVID-19 pandemic became more threatening especially after the introduction
of the second and third waves with the current large expectations for a fourth one as well …
of the second and third waves with the current large expectations for a fourth one as well …
A review on mechanical and material characterisation through molecular dynamics using large-scale atomic/molecular massively parallel simulator (LAMMPS)
S Gowthaman - Functional Composites and Structures, 2023 - iopscience.iop.org
Molecular dynamics (MD) simulation continues to be one of the most advanced tools in a
wide range of fields and applications. The motion of atoms or molecules at various …
wide range of fields and applications. The motion of atoms or molecules at various …
Computational and Biological Evaluation of β-Adrenoreceptor Blockers as Promising Bacterial Anti-Virulence Agents
Bacterial resistance to antibiotics is an increasing public health threat as it has the potential
to affect people at any stage of life, as well as veterinary. Various approaches have been …
to affect people at any stage of life, as well as veterinary. Various approaches have been …
Molecular Docking and Dynamics Simulation Study of Hyrtios erectus Isolated Scalarane Sesterterpenes as Potential SARS-CoV-2 Dual Target Inhibitors
Simple Summary The ongoing coronavirus disease-2019 (COVID-19) pandemic shows
unprecedented challenges for the worldwide healthcare system. Despite the large clinical …
unprecedented challenges for the worldwide healthcare system. Despite the large clinical …
In silico strategies for designing of peptide inhibitors of oncogenic K-ras G12V mutant: inhibiting cancer growth and proliferation
Simple Summary The most well-known oncogene and one with the highest rates of mutation
across all cancers is K-Ras, also known as the Kirsten rat sarcoma viral oncogene …
across all cancers is K-Ras, also known as the Kirsten rat sarcoma viral oncogene …
Repurposing α-Adrenoreceptor Blockers as Promising Anti-Virulence Agents in Gram-Negative Bacteria
Antimicrobial resistance is among the world's most urgent public health problems.
Diminishing of the virulence of bacteria is a promising approach to decrease the …
Diminishing of the virulence of bacteria is a promising approach to decrease the …