@article {442, title = {Molecular Docking, ADMET Analysis and Dynamics Approach to Potent Natural Inhibitors against Sex Hormone Binding Globulin in Male Infertility}, journal = {Pharmacognosy Journal}, volume = {9}, year = {2017}, month = {November 2017}, pages = {s35-s43}, type = {Original Article}, chapter = {s35}, abstract = {

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.

}, keywords = {ADMET property, Male infertility, MD simulations, Molecular docking, Phytocompounds, SHBG}, doi = {10.5530/pj.2017.6s.155}, url = {http://fulltxt.org/article/379}, author = {Morvin Yabesh Jobu Esther and Vijayakumar Subramaniyan and Arulmozhi Praveen Kumar and Mahadevan Subramanian and Manogar Palani} }