Molecular Docking, ADMET Analysis and Dynamics Approach to Potent Natural Inhibitors against Sex Hormone Binding Globulin in Male Infertility
Morvin Yabesh Jobu Esther, Subramaniyan Vijayakumar, Arulmozhi Praveen Kumar, Mahadevan Subramanian, Manogar Palani · Pharmacognosy Journal · 2017
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.