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Inventi Impact - Molecular Modeling

Articles

  • Inventi:pmm/20996/16
    MOLECULAR DOCKING AND DENSITY FUNCTION THEORY (DFT) STUDIES OF SOME 4-(2-CHLOROACETAMIDO) BENZOIC ACID DERIVATIVES AS LOCAL ANESTHETICS
    Devashish Das, Anurag Kumar, Guruprasad R, Debarshi Kar Mahapatra*

    According to the reported literature, both 4-aminobenzoic acid analogs and chloroacetamido group linked compounds are well known for their safety limits and pharmaceutical potentials in diverse biological activities. They are believed to play an imperative role as local anesthetics since few less known marketed products like amethocaine which have such crucial feature. Five different compounds with diverse structures were produced in-silico based on various logics for substitution in order to gain high therapeutic activity. The 4-(2-chloroacetamido) benzoic acid was chosen as the basic scaffold. Lignocaine was taken as the standard reference. Molecular docking study was performed using Autodock Vina for NaVAb voltage-gated sodium channel (PDB ID: 3RVY), obtained from RSCB. All the compounds along with lignocaine were docked to voltage gate of sodium channel following the standard procedure for docking. The results confirmed that the compounds exhibited a very strong interaction with the sodium channel components, therefore are likely to block the conductance in in-vivo studies and eventually prevails local anesthetic activity. The DFT calculations were performed using the Gaussian program package 09. The results highlighted that compound A5 containing the imidazole group demonstrated the most stable conformation than the standard drug lignocaine. Thus, the research outcomes will encourage the researchers in practically synthesizing and developing compounds that will have key potential in exhibiting local anesthetic activity along with reduced toxicity attributes.

    How to Cite this Article
    Devashish Das, Anurag Kumar, Guruprasad R et al. Molecular Docking and Density Function Theory (DFT) Studies of Some 4-(2- chloroacetamido)Benzoic Acid Derivatives as Local Anesthetics. Inventi Impact: Molecular Modeling, 2017(2):57-61, 2017.
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