Multifaceted exploration of acylthiourea compounds: In vitro cytotoxicity, DFT calculations, molecular docking and dynamics simulation studies.
Jebiti Haribabu, Geetha Madhavan, Srividya Swaminathan, Murugesan Panneerselvam, Daniel Moraga, Gayathri Dasararaju, Cesar Echeverria, Arunachalam Arulraj, Ramalinga Viswanathan Mangalaraja, Varaprasad Kokkarachedu, Juan F Santibanez, Rodrigo Ramirez-Tagle · International journal of biological macromolecules · 2024
Research-use notice
Independent study record
Each H2HUBB study page organizes source-linked research details for educational use. Interpretation should remain proportional to the study design, population, controls, and limitations.
H2HUBB TAKEAWAY
In a laboratory model, the crystal structure of 2 was solved, revealing intra- and inter-molecular hydrogen bonds. The authors concluded that in silico docking with SARS-CoV-2 main protease, human ACE2, and avian influenza H5N1 hemagglutinin indicated strong binding potential of the compounds. These findings from a laboratory model add evidence supporting molecular hydrogen's biological and therapeutic potential in the model studied.
What the Findings Mean
H2HUBB reviewed how molecular hydrogen was evaluated in this publication and summarizes the source-grounded findings below. The crystal structure of 2 was solved, revealing intra- and inter-molecular hydrogen bonds.
What the Researchers Studied
The study used a laboratory experiment.
What Effects Did Molecular Hydrogen Have?
The crystal structure of 2 was solved, revealing intra- and inter-molecular hydrogen bonds. The authors concluded that in silico docking with SARS-CoV-2 main protease, human ACE2, and avian influenza H5N1 hemagglutinin indicated strong binding potential of the compounds.
Why These Findings Matter
These findings from a laboratory model add evidence supporting molecular hydrogen's biological and therapeutic potential in the model studied.
How Strong Is This Evidence?
This is laboratory evidence from a laboratory experiment. It is most informative for the biological mechanisms, cellular responses, or biochemical outcomes directly measured.
Technical Study Details
H2HUBB classifies this publication as laboratory study with laboratory or cellular evidence. The study used a laboratory experiment.
Limitations and Safety
No separate limitations or safety findings were identified in the current-study source text available to H2HUBB.
Original Study and H2HUBB Research Context
H2HUBB presents this source-grounded research record as one contribution to the broader molecular-hydrogen evidence base.