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Dharmendra Kumar Yadav
College of Pharmacy, Gachon University

Dharmendra Kumar Yadav was born in Deoria (U.P.), India. He has completed his PhD in 2013, Biological Science from CSIR-Central Institute of Medicinal and Aromatic Plants, Lucknow, India and postdoctoral studies from Hanyang University Korea and University of Delhi, India. Presently, he is working as Assistant Professor and Principal Investigator of NRF project (Korea) in College of Pharmacy in Gachon University, Korea. He has recipient of 2014 Young Scientist award from the SERB, Science and Engineering Research Board, New Delhi. He had worked as Young Scientist at All India Institute of Medical Science Jodhpur, India. He has published more than 55 papers in reputed journals, 03 Book Chapter and PTC Patent. He is continuing his research in atomic level molecular simulation of Plasma Medicine, Computer-Aided Drug Design of Biological networks etc. He is one of the Editorial members and reviewer of in many prestigious journals. He also has received several awards and honors in research career.

OpenTox Euro 2019 talk: Insight into the molecular dynamic simulations of oxidized skin lipid bilayer and permeability of reactive oxygen species

The skin-lipid bilayer was composed of ceramide, cholesterol, free fatty acid, and 5α-hydroperoxycholesterol (5α-CH). Reactive oxygen species (ROS) i.e., hydrogen peroxide (H2O2) and O2(1O2 by analogy), revealed that these species interact with cholesterol as a primary target in lipid peroxidation of the skin-lipid bilayer. We employed molecular dynamics distribution studies to checked the effect of lipid peroxidation on the bilayer structural properties and permeability of various ROS. Moreover, the permeability of ROS, i.e., H2O2, hydroxyl radicals (HO), hydroperoxy radical (HOO), and O2, along the skin-lipid bilayer was measured using free energy profiles (FEPs). The simulations revealed that the oxidized group (-OOH) of 5α-CH migrates towards the aqueous layer and the backbone of 5α-CH tilts causing lateral expansion of the bilayer membrane. These changes are detrimental to structural and functional properties of the membrane. In addition, the permeability of ROS was examined through these electroporated systems. The permeability study suggested that water pores in the membrane facilitate the penetration of these species across the membrane to the interior of the cell. The insights from the simulations indicate that lipid peroxidation might perturb the membrane barrier, thereby inflicting oxidative stress that leads to apoptosis. This study helps to understand oxidative stress at the atomic level. To our knowledge, this is the first reported molecular dynamics study on oxidized skin-lipid bilayer and permeability of ROS.


[1] Yadav DK Molecular dynamic simulations of oxidized skin lipid bilayer and permeability of reactive oxygen species. Sci Rep. 2019, 14; 9(1):4496.

[2] Kumar S. Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane. Sci Rep. 2018, 5; 8(1):13271.

[3] Yadav DK. Insight Into the Molecular Dynamic Simulation Studies of Reactive Oxygen Species in Native Skin Membrane. Front Pharmacol. 2018, 27; 9: 644.

[4] Yadav DK. Molecular Insights into the Interaction of RONS and Thieno[3,2-c]pyran Analogs with SIRT6/COX-2: A Molecular Dynamics Study. Sci Rep. 2018,19;8(1):4777.