01601nas a2200253 4500008004100000245014600041210006900187260001800256300001200274490000600286520077300292653001901065653002101084653001901105653002201124653001901146653000901165100003101174700003001205700003001235700002701265700002001292856003501312 2017 eng d00aMolecular Docking, ADMET Analysis and Dynamics Approach to Potent Natural Inhibitors against Sex Hormone Binding Globulin in Male Infertility0 aMolecular Docking ADMET Analysis and Dynamics Approach to Potent cNovember 2017 as35-s430 v93 a
Objectives: The Sex Hormone Binding Globulin (SHBG) plays an important role in male infertility. Methods: The present research computationally emphases to SHBG protein with 47 natural phytocompounds using docking studies. Results: From the results showed the interactions between 1KDM protein with 47 phytocompounds, a natural compound chlorogenic acid showed the best glide docking XP score -7.255 kcal/mol and the binding energy value of -47.869 kcal/ mol. Based on the result, the chlorogenic acid and target were run on MD simulations stable at 10 ns. Conclusion: Finally, this study concludes the chlorogenic acid is a suitable drug candidate for infertility.
10aADMET property10aMale infertility10aMD simulations10aMolecular docking10aPhytocompounds10aSHBG1 aEsther, Morvin, Yabesh Job1 aSubramaniyan, Vijayakumar1 aKumar, Arulmozhi, Praveen1 aSubramanian, Mahadevan1 aPalani, Manogar uhttp://fulltxt.org/article/379