[HTML][HTML] Recent developments in free energy calculations for drug discovery
The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
[HTML][HTML] Pharmacogenetics and precision medicine approaches for the improvement of COVID-19 therapies
M Biswas, N Sawajan, T Rungrotmongkol… - Frontiers in …, 2022 - frontiersin.org
Many drugs are being administered to tackle coronavirus disease 2019 (COVID-19)
pandemic situations without establishing clinical effectiveness or tailoring safety. A …
pandemic situations without establishing clinical effectiveness or tailoring safety. A …
[HTML][HTML] Design, synthesis, in vitro biological assessment and molecular modeling insights for novel 3-(naphthalen-1-yl)-4, 5-dihydropyrazoles as anticancer agents …
Currently, the humanity is in a fierce battle against various health-related challenges
especially those associated with human malignancies. This created the urge to develop …
especially those associated with human malignancies. This created the urge to develop …
Identification of sulphonamide-tethered N-((triazol-4-yl)methyl)isatin derivatives as inhibitors of SARS-CoV-2 main protease
SARS-CoV-2 pandemic in the end of 2019 led to profound consequences on global health
and economy. Till producing successful vaccination strategies, the healthcare sectors …
and economy. Till producing successful vaccination strategies, the healthcare sectors …
In silico identification of novel SARS-COV-2 2′-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM …
The novel coronavirus disease COVID-19, caused by the virus SARS CoV-2, has exerted a
significant unprecedented economic and medical crisis, in addition to its impact on the daily …
significant unprecedented economic and medical crisis, in addition to its impact on the daily …
Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular …
H Hajji, M Alaqarbeh, T Lakhlifi, MA Ajana… - Computers in biology …, 2022 - Elsevier
Abstract SARS-COV-2 virus causes (COVID-19) disease; it has become a global pandemic
since 2019 and has negatively affected all aspects of human life. Scientists have made great …
since 2019 and has negatively affected all aspects of human life. Scientists have made great …
[HTML][HTML] 1-Benzyl-5-bromo-3-hydrazonoindolin-2-ones as novel anticancer agents: Synthesis, biological evaluation and molecular modeling insights
Human health is experiencing several obstacles in the modern medical era, particularly
cancer. As a result, the cancer therapeutic arsenal should be continually expanded with …
cancer. As a result, the cancer therapeutic arsenal should be continually expanded with …
LC/MS analysis of Viscum cruciatum Sieber ex Boiss. Extract with anti-proliferative activity against MCF-7 cell line via G0/G1 cell cycle arrest: An in-silico and in-vitro …
F Abo-Elghiet, MH Ibrahim, MA El Hassab… - Journal of …, 2022 - Elsevier
Abstract Ethnopharmacological relevance Viscum cruciatum Sieb is a well-known medicinal
plant in Jordan containing various secondary metabolites. It has traditionally been used to …
plant in Jordan containing various secondary metabolites. It has traditionally been used to …
[HTML][HTML] Investigative on the molecular mechanism of licorice flavonoids anti-melanoma by network pharmacology, 3D/2D-QSAR, molecular docking, and molecular …
Y Hu, Y Wu, CP Jiang, Z Wang, C Shen, Z Zhu… - Frontiers in …, 2022 - frontiersin.org
Licorice flavonoids (LCFs) are natural flavonoids isolated from Glycyrrhiza which are known
to have anti-melanoma activities in vitro. However, the molecular mechanism of LCF anti …
to have anti-melanoma activities in vitro. However, the molecular mechanism of LCF anti …
Development of potent inhibitors by fragment‐linking strategies
EV Bedwell, WJ McCarthy, AG Coyne… - Chemical Biology & …, 2022 - Wiley Online Library
Fragment‐based drug discovery (FBDD) is a method of identifying small molecule hits that
can be elaborated rationally through fragment growing, merging and linking, to afford high …
can be elaborated rationally through fragment growing, merging and linking, to afford high …