The outbreak of SARS‐CoV‐2 has become a threat to global health and has led to a global economic crisis. Although the researchers worldwide are putting tremendous effort toward gaining more insights into this zoonotic virus and developing vaccines and therapeutic drugs, no vaccine or drug is yet available to combat COVID‐19 effectively. Drug discovery is often a laborious, time‐consuming, and expensive task. In this time of crisis, employing computational methods could provide a feasible alternative approach that can potentially be used for drug discovery. Therefore, a library of several antiparasitic and anti‐inflammatory drugs was virtually screened against SARS‐CoV‐2 proteases to identify potential inhibitors. The identified inhibitory drugs were further analyzed to confirm their activities against SARS‐CoV‐2. Our results could prove to be helpful in repurposing the drug discovery approach, which could substantially reduce the expenses, time, and resources required.
In this study, the 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitrile derivatives were synthesized, crystallized, and their molecular geometries were established by the SCXRD method. The significance of weak intermolecular interactions in the self‐assembly of 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitriles was then investigated. The supramolecular framework analysis indicated that 2‐oxospiro[indoline‐3,4′‐pyran]‐5′‐carbonitriles establish their network in self‐assembly mainly by N−H⋅⋅⋅O, N−H⋅⋅⋅N, C−H⋅⋅⋅O, C−H⋅⋅⋅C, C−H⋅⋅⋅N, and C−H⋅⋅⋅π interactions. The energy framework analysis revealed the dominant contribution of electrostatic energy in the crystal packing of the titled compounds. The PASS prediction of the titled compounds has shown a reasonably good affinity towards Insulin‐regulated aminopeptidase. Further, the molecular docking study with Insulin‐regulated aminopeptidase receptor has shown the higher affinity of the titled compounds to the zinc binding pocket over the other pockets.
A simple one-pot and efficient synthetic method for the synthesis of pyrimido[4,5-c]pyridazine by a multicomponent reaction. The synthesis compounds are study for their inhibitory activities towards AKT1 pathways by using in silico method. It was found that all compounds have binding energy lower than -7.9 kcal/mol and compound 3a is the most active with binding energy -9.65 kcal/mol, which have been performed using autodock vina.
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