I have done in-silico pharmacology calculations of some 2-pyrazoline-based compounds and they showed good drug score value and drug-likeness as compared to standard drugs. However, the in-vitro study on gram +ve and -ve bacterial strains results showed that the compounds only have MIC 256-512 ug/ml. Can anyone suggest why it is so?
Kindly give me some suggestions. I think it may be due to that compounds don't have the ability to irritate the various cell membranes of microorganisms.
Drug-likeness means whether the a molecule can be used as a drug or not ( less side effects or tolerable side effects). It does not mean that it is a potent molecule. Potency of a molecule can be predicted by QSAR studies or docking program.
A drug must have following properties if it is simulated and send for laboratory cum field trials (1) Solubility (2) Absorb-ability (3) Target specificity (4) Affinity for binding (5) biodegradable (6) persistence and release (7) non toxic (8) non corrosive. If you are doing simulation studies then go for drug docking studies and use pharma softwares to find affinity and selectivity.
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