Abstract:
This computer aided drug design based conformational and potential energy quantitative structure activity relationship established to find out best fit conformations with minimum potential energy, active structural and molecular sites for strong binding of 3-[13-(N-4-Flurobenzyl-N-2 pyridylamino) propylamino]-4-ethylamino-1, 2, 5- thiazole-l-oxide (C19H23FN6OS) as Histamine H1, receptor antagonist which is previously derived from Cimetidine and extracted by leaves of Espinheria santa. Potential energy calculated for lower limit by Kitagorodasky potential energy function and in-silico approaches. This compound crystalline in monoclinic system, with unit cell dimensions a=6.686 Ao, b = 14.717 Ao and c = 20.850 Aoβ=97.83o. Present work find out new bond pair (N21—C15) with strong bonding site and suggests that 3-[3-(N-4-Flurobenzyl-N-2 pyridylamino) propylamino]-4-ethylamino-l, 2. 5- thiazole-l-oxide has shown minimum potential energy -0.00000983 Kcal/mole as Histamine H1 receptor antagonist at w1 = 280o and w2 = 340o (Figure-9). It would support stable and strong binding of antihistaminic compound to their receptors in allowed active region. The compound (C19H23FN6OS) in this active conformation would be helpful for the treatment of allergy and different kind of ulcers such as stomach and duodenum ulcers.
Page(s):
197-210
DOI:
DOI not available
Published:
Journal: International Journal of Biology and Biotechnology, Volume: 5, Issue: 3--4, Year: 2008