In vitro, in vivo and in silico inhibitory activities and lead optimization of organic compounds

Author(s): Qamar Abbas

Nowadays, drug development process is conducted in various sequential phases such as in vitro, in vivo and in silico for their initial inhibitory potential and selection of lead candidate for clinical trials. Due to rapid and large scale synthesis of organic compounds and their derivatives, it’s very important to screen in short time for their pharmacological potency, therefore in vitro enzyme inhibition (Urease, Tyrosinase, α-glucosidase, α-amaylase, Acetylcholine esterase, Elastase, Carbonic anhydrase etc) assays proved to be less expensive, accurate and valuable methods. After that chemo-informatics and computational chemistry plays vital role in initial drug examination such as molecular docking and molecular dynamic simulation has recently established as a powerful technique for high through put screenings. Molecular docking study defines the ‘best-fit’ positioning of a compound that interacts with the target protein and online tools used for determination of physiological and biochemical parameters of leading molecules such as absorption, distribution, metabolism, excretion or toxicity (ADMET).

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