Drug Development: In Silico, In Vivo, and System Biology Approach


School of Basic and Applied Sciences, Department of Biochemistry, Central University of Punjab, Bathinda, Punjab-151001, India,

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department of Zoology, Banaras Hindu University, Varanasi-221005, Uttar Pradesh, India


Drug development comprises a series of steps to uncover the various properties of a single compound. Various drug development programs have been initiated due to the failure of drugs in clinical trials. Recent approaches encompass various sequential ways to overcome the cost and tune consumption in drug discovery. In silico approaches includes the screening of compounds, identification of suitable pharmacokinetic activity and their behavior (inhibitory/inducible) against the target. Compounds pass horn the in silico barriers ready for the testing for various assays and in annual models. Later, successive lead drugs entered in the clinical trials. In this chapter, we reviewed the different software and databases requires for the in silico studies and different approaches involved in the drug discovery.


Current edge is very exciting for medical science and chemists are involved in all the areas of biomedical research. Chemistry is thus fundamentally well-situated to have a chief impact on drug discoveiy as other fields could not produce novel molecules. Classical natural product- based drug discovery involves the extraction, functional fraction based assays, isolation, characterization, and target validation. These have been steadily substituted by molecular target-based drug discovery. Computer- based in silico high-throughput screening of enormous libraries results in identifying and optimizing hit compounds. The methodologies are conventional since the last two decades (Ojima, 2008). Natural products- based drugs are still the main entities among FDA approved drugs (57.7% of all drugs). Combinatorial chemistry in the form of equivalent synthesis or DOS (diversity-oriented synthesis) for the optimization of highly auspicious lead compounds has been fruitful in numerous drug discovery and developmental cases. The library approach is particularly beneficial to filter the for ADME/T requirement. Structural, chemical, and computational biology, as well as chemical genetics are applied in drug discovery through target-based methodologies. With these advanced tools in hand, using combinatorial chemistry for focused libraries, rational drug designing is now possible. Designing molecular hybrids with a dual-mode of action is a decent example and delivers a hopeful way in the field of modem dmg discoveiy. New antimicrobial drugs in contradiction of multidrug- resistant (MDR) bacterial strains are evolving with the comprehensive usage of modern implements (Ojima, 2008). The terms “biology-oriented synthesis (BIOS)” and “function-oriented synthesis (FOS)” have been arise recently as a reasonable development in chemical genetics. These types of synthetic techniques discover the intrinsic diversity and complications of the structure of natural products. Considerations of benefits of a specific gene with the application of combinatorial biosynthesis offer another charming way in recent dmg discovery (Ojima, 2008). Now it has been accepted that organic, medicinal, material, and nanochemistry are involved extremely in the system of dmg delivery development.

Carbon nanotubes and polymers are used novel as tool for dmg delivery. Tumor-specific monoclonal antibodies, omega-3 fatty acids, vitamins, and aptamers have been emerged as extremely promising methods of successful chemotherapy. These strategies have minimum adverse side effects in the targeted drug delivery. Aptamers are oligonucleotide/peptide units combined to a special target molecule typically chosen from a big random sequence pool (Figure 11.1).

Various approaches to validate the targets

FIGURE 11.1 Various approaches to validate the targets.

For example, synthetic DNAs/RNAs bearing specific affinity for a protein are good aptamers. Molecular designed nano-biomaterial delivers exclusive extracellular matrices individually in different models of human disease (Ojima, 2008). These new materials and disease models help us to execute preclinical efficacy and toxicological study of a specific drug.

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