Theoretical Studies on the Molecular Properties, Toxicity, and Biological Efficacy of 21 New Chemical Entities
Ruby Srivastava
Abstract
, Molinspiration and Osiris Property Explorer. The SwissTargetPrediction tool was used for the efficient prediction of protein targets for the NCEs. The results indicated higher stability for the drug complexes due to a larger HOMO-LUMO gap. A high electrophilicity index reflects good electrophilic behavior and high reactivity of the drugs. Lipinski's ''rule of five'' indicated that most of the drug complexes are likely to be orally active. These drugs also showed non-mutagenic, non-tumorigenic, non-irritant, and non-effective reproductive behavior. We hope that these studies will provide an insight into molecular recognition and definitely help the medicinal chemists to design new drugs in future.
Topics & Concepts
Lipinski's rule of fiveDrugComputational biologyDrug discoverySmall moleculeChemistryChemical spaceMolecular descriptorCombinatorial chemistryPharmacologyQuantitative structure–activity relationshipStereochemistryBiologyBiochemistryIn silicoGeneComputational Drug Discovery MethodsSynthesis and biological activityClick Chemistry and Applications