QSAR Pharmacophore Model Hypo1 Essay

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The validated 3D QSAR pharmacophore model Hypo1 was used as a 3D structural query for retrieving potent compounds from NCI database and Maybridge database having 238819 molecules and 2000 molecules respectively .A total of 8833 compounds were showing good mapping with Hypo1 using fast and flexible search method. Out of 8833 compounds 8530 compounds were from NCI and 333 compounds were from Maybridge database. Out of these 8833 molecules, selected only 2033 molecules were selected having their IC50<1 µM for study. These hit compounds were further screened by using Lipinski’s rule of five, to evaluate them drug similarity, and a total of 1613 molecules passed this evaluative process. These 1613 molecules were further subsequent for…show more content…
Amino group of Compound NSC_211930 formed the hydrogen bonding with Ala162 a hinge region amino acid. While the amide group formed the hydrogen bond with Asp223. Lys111 involved in cation-pi interaction. Compound NSC_24871 formed the hydrogen bond interaction with Lys111,Ser160 and Ala 162. The phenyl ring of compound is sandwiched in between the phenyl rings of Tyr161 and Phe93 and they formed the pi-pi interaction. Tyr161 formed pi-pi interactions with phenyl ring of Compound_218342. While the carboxyl group involved in formation of two hydrogen bond with Lys111and Phe94.Phenolic oxygen was involved in formation of hydrogen bond with Ser162 & Ala162 amino acids. In all cases Try 161 involved in forming pi-pi interaction with the phenyl ring of the compounds. 2D representation of molecular docking results of all three compounds were shown in the Figure 7. Lys111 formed two hydrogen bonds with the two different oxygen atom of phenyl groups of the Compound NSC_24871.Apart of this one phenolic oxygen formed the two hydrogen bonds with the two hinge regions amino acids i.e. Ser160 & Ala162. These three compounds were retrieved from two databases (NCI& Maybridge) showed good interactions with important amino acids in the active stites.Among all three compounds, Compound NSC_218342 retrieved from the NCI database have exposed
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