Design, crystal structure determination, molecular dynamic simulation and MMGBSA calculations of novel p38-alpha MAPK inhibitors for combating Alzheimer’s disease

Saleem Iqbala Department of Computational and Data Sciences, Indian Institute of Science, Bangalore, India;b Centre of Advanced Study in Crystallography & Biophysics, University of Madras, Chennai, IndiaCorrespondence[email protected]

https://orcid.org/0000-0002-8676-3361

Raju Potharajuc Department of Organic Chemistry, University of Madras, Chennai, India;d Escientia Bio Pharma Private Limited Turkapally, Hyderabad, India

S. Naveene Department of Physics, Faculty of Engineering & Technology, JAIN (Deemed-to-be University), Bangalore, India

N. K. Lokanathf Department of Studies in Physics, University of Mysore, Mysore, India

Arasambattu K. Mohanakrishnanc Department of Organic Chemistry, University of Madras, Chennai, India;d Escientia Bio Pharma Private Limited Turkapally, Hyderabad, India

Krishnasamy Gunasekaranb Centre of Advanced Study in Crystallography & Biophysics, University of Madras, Chennai, India

https://orcid.org/0000-0001-9027-0108

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Design, crystal structure determination, molecular dynamic simulation and MMGBSA calculations of novel p38-alpha MAPK inhibitors for combating Alzheimer’s disease

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Design, crystal structure determination, molecular dynamic simulation and MMGBSA calculations of novel p38-alpha MAPK inhibitors for combating Alzheimer’s disease

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