SAR and Pharmacophore Based Designing of Some Antimalarial and Antiretroviral Agents: An INTERNET Based Drug Design Approach

Der Pharma Chemica (Impact Factor: 0.48). 07/2012; 4(3):1247-1263.


With the development of computational chemistry and molecular docking studies SAR and pharmacophore based drug design have been modified to target based drug discovery using sophisticated computational tools which is not very much user friendly and has got many incompatibility issues with many operating systems(OS) and other system configurations. In this paper SAR (Structure Activity Relationship) and pharmacophore based drug design approaches have been described by the used of free internet based tools which are very much user friendly and can almost compatible with any platform. Some antimalarial. And anti retroviral agents have been designed using pharmacophore study and their drug like properties,toxicity,metabolic sites and other parameters are predicted by the free internet based tools.

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    ABSTRACT: Histone deacetylases2, Class 1 HDAC family are emerged as an important therapeutic target for the treatment of various cancers. HDAC2 inhibitors are potent anti-cancer agents. Two inhibitors of HDAC2 are Hydroxamic acid and Valporic acid which are potent inducers of growth arrest, differentiation, and/ or apoptotic cell death. Total 34 ligands optimized using Triazole group substitution for the target protein Histone Deacetylase2 on the basis of SAHA and Valporic acid. All the ligands are docked with the target protein and results are compared with test compound SAHA. Eight ligands showed better binding affinity towards HDAC2.The binding affinity, free energy and drug scan screening of the above eight ligands have shown that P2, P6 and V6 molecules are best suitable to inhibit HDAC2.
    Full-text · Article · Jul 2013 · Bangladesh Journal of Pharmacology