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1.
Chem Biodivers ; : e202400920, 2024 May 31.
Artigo em Inglês | MEDLINE | ID: mdl-38818615

RESUMO

Parkinson's disease (PD) is a neurodegenerative condition characterized by both motor and non-motor symptoms. Although PD is commonly associated with a decline of dopaminergic neurons in the substantia nigra, other diagnostic criteria and biomarkers also exist. In the search for novel therapeutic agents, chromene and pyran derivatives have shown potential due to their diverse pharmacological activities. This study utilizes a comprehensive computational approach to investigate the viability of chromene/pyran compounds as potential treatments for PD. The drug-likeness characteristics of these molecules were analyzed using ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) studies. Molecular docking was performed against PDB ID: 2V5Z. The best three molecules chosen were compound 7, compound 24, and compound 67 have a binding energy of -6.7, -8.6, and -10.9 kcal/mol. Molecules demonstrating positive blood-brain barrier permeability, good solubility, and favorable binding affinity were further evaluated using Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations to assess their electronic structure and stability. DFT calculations indicated that molecule 82 has a dipole moment of 15.70 D. RMSD and RMSF results confirmed the stability of the complexes over a 100 ns simulation, with a maximum of 3 hydrogen bonds formed.

2.
Comput Toxicol ; 16: 100140, 2020 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-33102987

RESUMO

In December 2019, the SARS-CoV-2 was reported for the first time and the infected person is reported at Wuhan, China. Till date, about twenty four million people around the world are infected due to the SARS-CoV-2. The structure of this corona virus is new and different from other corona viruses. The genome has a positive sense single RNA strand and it is responsible for the encoding of the protein. The protease of the SARS-CoV-2 is responsible for the cleavage and therefore, it should be targeted to develop medicine. Till date, no medicine or vaccine is in the market to cure from the infection. Researchers around the world are working on the development of efficacious and safe vaccine/ drug to cure from the infection. Therefore, the authors used previously synthesized compounds, xanthene-triazole-chloroquinoline/ xanthene-chloroquinoline hybrids for the inhibition of the main protease of the SARS-CoV-2 via using computational tools, molecular docking and ADMET properties. COMD AP3 was found to be the best candidate from the library of the designed molecules. It has acceptable solubility along with the distribution and metabolism property. ADMET results corroborate the docking result towards the potency of COMP AP3.

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