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INTRODUCTION
Computer aided drug design (CADD) can Mellitus (DM) is a metabolic disorder
be madein two phase: ligandbasedor characterized by thepresence of chronic
structure-based. With the availability of hyperglycemia accompanied by greater or
the 3D structure of a biological target, it is lesser impairment in the metabolism of
feasible to use a Structurebased approach carbohydrates, lipids and proteins.DM is
to evaluate and predict the binding mode probably one of the oldest diseases known
of a ligand within the active site of the to man. It was first reported in Egyptian
receptor with docking method[1-8]. Now it manuscript about 3000 years ago [9]. In
is a popular technique used for increasing 1936, the distinction between type 1 and
the speed of drug designing process. This type 2 DM was clearly made [10]. Type 2
was made possible by the availability of DM was first described as a component of
many protein structures which helped in metabolic syndrome in 1988 [11]. The
developing tools to understand the origin and etiology of DM can vary greatly
structure function relationships, automated but always include defects in either insulin
docking and virtual screening. Diabetes secretion or response or in both at some
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Gejalakshmi et al, J. Global Trends Pharm Sci, 2018; 9(3): 5738- 5744
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Gejalakshmi et al, J. Global Trends Pharm Sci, 2018; 9(3): 5738- 5744
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Gejalakshmi et al, J. Global Trends Pharm Sci, 2018; 9(3): 5738- 5744
O R
O
Lead moiety
3. F 2-(4-fluoro-2-hydroxyphenyl)-
HO
4H-chromen-4-ol
4. Br 2-(4-bromo-2-
HO
hydroxyphenyl)-4H-chromen-
4-one
5. O 2-(4-fluoro-2-hydroxyphenyl)-
HO 4H-chromen-4-one
6. OCH3 2-(4-fluoro-2-hydroxyphenyl)-
HO
4H-chromen-4-one
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Gejalakshmi et al, J. Global Trends Pharm Sci, 2018; 9(3): 5738- 5744
Table 2: docking score for alpha glucosidase inhibitor pdb code: 5LRB
Name of the Ligands Mol. Dock Reranking H BOND H BOND IN RESIDUES
score score ENERGY A0
ACR_1003 -90.7002 -72.6867 -16.16 3.88 Tyr474
2-(2-chloro-5- -104.186 -72.6867 -16.67 3.88 Tyr 747
hydroxyphenyl)-4H-
chromen-4-one
2-[2-hydroxy-4- -79.8826 -11.45 -13.46 3.13 Glu167
(nitromethyl)phenyl]-
4H-chromen-4-one
2-(2-fluoro-5- -58.25 -61.66 -13.36 3.13 Glu167
hydroxyphenyl)-4H- 3.19 Asn613
chromen-4-one 2.4 Lys704
2.8 His412
2-(4-chloro-2- -61.96 -65.16 -13.8 3.3 Glu167
hydroxyphenyl)-4H- 3.1 Glu173
chromen-4-ol 2.4 Arg140
2-(4-bromo-2- -72.77 -89.44 -14.6 3.6 Glu176
hydroxyphenyl)-4H-
chromen-4-one
2-(4-hydroxy-2- -77.56 -90.64 -15.4 3.5 Lys34
hydroxyphenyl)-4H-
chromen-4-one
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Gejalakshmi et al, J. Global Trends Pharm Sci, 2018; 9(3): 5738- 5744
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Gejalakshmi et al, J. Global Trends Pharm Sci, 2018; 9(3): 5738- 5744
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