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Biovia, D.S. (2015) Discovery Studio Modeling Environment. Dassault Syst. Release, San Diego, 4.

has been cited by the following article:

  • TITLE: Impact of Nicotine Consumption on Hyper Acidic Patients Taking PPI: An In-Vitro and Computational Analysis

    AUTHORS: Sabia Nawsheen, Md. Abu Sufian, Kanij Nahar Deepa

    KEYWORDS: Nicotine, Pantoprazole, BSA, Protein Binding, Equilibrium Dialysis, Molecular Docking

    JOURNAL NAME: Health, Vol.11 No.2, February 13, 2019

    ABSTRACT: The study aims to investigate the protein binding kinetics of nicotine and a PPI (pantoprazole) with Bovine Serum Albumin (BSA) through UV spectroscopy and computational modeling. Data was obtained by using nicotine and pantoprazole and warfarin and diazepam as the two site specific probes on Bovine serum albumin (BSA). In-vitro and in-silico modeling was carried out in creating an environment that simulates the body environment. Cellulose membrane tubes were cut into 9 cm and tied tightly not to let any mixtures leak out. To determine number of binding sites, association constants by using Scatchard plot, predominant binding site of each drug and rise in % of free fraction of one by the other were analyzed using equilibrium dialysis method. Molecular docking further verifies the observations. In Scatchard plot analysis, for nicotine, n1, n2, k1 and k2 = 2.2, 7.6, 0.18 μM−1 and 0.02 μM−1 and for pantoprazole, n1, n2, k1and k2 = 0.42, 1.2, 0.40 μM−1 and 0.03 μM−1. Nicotine binds more to diazepam site (site-II) and pantoprazole mainly to warfarin site (site-I). In molecular docking, the binding affinity of nicotine being −5.7 kcal/mole demonstrates higher affinity for site-II than that of pantoprazole whose binding affinity is −8.0 kcal/mole. In absence and presence of warfarin, the free fraction of pantoprazole bound to BSA (1:1) was increased from 37.79% to 82.44% and 51.78% to 98.80% respectively by nicotine. On the other hand, free fraction of nicotine was raised by pantoprazole from 12.89% to 75.70% and 50.08% to 99.66% in the absence and presence of diazepam. Both the results of spectroscopic and computational molecular docking suggest that administering pantoprazole with nicotine might increase the % free fraction of pantoprazole more. Thus, nicotine consumption can be beneficial for smoker people taking PPI like pantoprazole.