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Insights from the molecular docking and simulation analysis of P38 MAPK phytochemical inhibitor complexes



Chennu MM Prasada Rao1*, Kotaiah Silakabattini2, Naidu Narapusetty3, V. Jhansi Priya Marabathuni4, Karavadi Thejomoorthy5, Tanniru Rajeswari6 & Y. Sabitha7



1Department of Pharmaceutical Chemistry, Raffles University, Neemrana, Rajasthan 301705; 2Department of Pharmacy, Komar University of Science and Technology, Iraq; 3Bellamkonda institute of Technology and sciences, Podili, A.P 523240; 4Bellamkonda institute of Technology and sciences, Podili-A.P-523240; 5Malineni Lakshmaiah College of Pharmacy, Singarayakonda, A.P 523101; 6Department of Pharmaceutical Chemistry, Raffles University, Neemrana, Rajasthan-301705 7 Ciencia life sciences, Sardar Patel Nagar, Nizampet, Hyderabad, Telangana State, India.



Chennu MM Prasada Rao - E-mail: dr.mmprasadarao@raflesuniversity.edu.in; chennuprasad@gmail.com

Kotaiah Silakabattini - E-mail: kotaiah.silakabattini@komar.edu.iq

Naidu Narapusetty - E-mail: narapusetty.naidu@gmail.com

V Jhansi Priya Marabathuni - E-mail: jhansi.priya356@gmail.com

Karavadi Thejomoorthy - E-mail: thejjo1974@gmail.com

Tanniru Rajeswari - E-mail: rajeshwaritanniru@raflesuniversity.edu.in

Y Sabitha - E-mail: ciencialifesciences@gmail.com


Article Type

Research Article



Received March 1, 2023; Revised March 31, 2023; Accepted March 31, 2023, Published March 31, 2023



It is of interest to develop p38α MAPK inhibitors. Docking, ADMET properties calculation, molecular dynamics, and MM-PBSA approaches were used to investigate the therapeutic potentials of p38α MAPK in complex with SB203580 (1A9U). The photo-molecules metergoline, withaphysacarpin, philadelphicalactone, canthin-6-one 9-glucoside, and SB-21600011 demonstrated high binding affinity compared to the reference drug. Furthermore, ADME profiles validated the drug-like properties of the prioritized phyto-compounds. Besides that, MD simulations were performed along with reference inhibitors for withaphysacarpin and metergoline to assess stability. Binding free energy calculations (MM-PBSA) revealed that metergoline and withaphysacarpin had estimated values (G) of 97.151 21.023 kJ/mol and -82.084 15.766 kJ/mol, respectively. In this study, metergoline and withaphysacarpin were found to have high affinity against p38α MAPK when compared to the reference compound SB 203580.



p38MAP kinases, molecular dynamic simulations, molecular docking, phytochemicals.



      Prasada Rao et al. Bioinformation 19(3): 323-330 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.