Use of computer in drug design and drug discovery: A review

Synthesis and characterization of some new pyrazolines and their inhibitory potencies against carbonic anhydrases

“…These values are better than those of the clinically used drug AZA (K i = 370 nM). All the investigated novel pyrazoline compound (1)(2)(3)(4)(5)(6) derivatives demonstrated marked inhibition against hCA II, but the compound 1 showed excellent inhibitions profile against cytosolic hCA II with a K i value of 6.08 nM (Table 1). Considering the data of hydroxide ion from the active site, through a network of two hydrogen bonds (Figure 2a), (b) the polyamines, such as spermine, spermidine and congeners, which bind rather similarly but not identically to phenols, that is, by anchoring to the water molecule/ hydroxide ion coordinated to Zn(II) (Figure 2b).…”

“…Pyrazoline substituents are important target molecules for chemists because of their many potential applications, such as pharmaceuticals and the like. [1,2] Some pyrazoline derivatives have been shown to exhibit pharmacological effects such as antidepressant, [3] antibacterial, [4] antitumor, [5] and anti-inflammatory [6] activities.…”

“…Current research focuses on the synthesis of pyrazoline analogues. Thus, we have performed a facile synthesis of well-defined novel pyrazoline derivatives (1)(2)(3)(4)(5)(6). We also investigated their inhibition potential toward hCA I and II isoenzymes.…”

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“…CADD hastens as well as increases the number of drug discovery process and development by aiding in and providing experimental data derived from various experiments through different databases. A better balance between computational chemistry and experimental area will promote better flow of information between the two spheres 27,28 . …”

Utility of Drug Discovery in Medicinal and Organic Chemistry.

“…In present academia, biochemical, and pharmaceutical industry all contribute to drug discovery. The important for the pharmaceutical and biochemical industry to discover breakthrough drugs is matched by the increasing number of first-in-class drugs approved in recent years and reflects the impact of modern drug discovery, methods, technologies, and genomics [1][2][3][4] (Figure 1). In current scenario, the area of synthesizing new bioactive heterocyclic molecules, their designing, development and application is the most focused and challenging task for the researchers.…”