Debarati DasGupta

发表

Investigating binding mechanism of thymoquinone to human transferrin, targeting Alzheimer's disease therapy

M. I. Hassan, A. Islam, Anas Shamsi, 2022, Journal of cellular biochemistry.

Targeting inhibition of microtubule affinity regulating kinase 4 by Harmaline: Strategy to combat Alzheimer's disease.

M. Snoussi, F. Bardakci, A. Elasbali, 2022, International journal of biological macromolecules.

From Ramachandran Maps to Tertiary Structures of Proteins.

Rahul Kaushik, B Jayaram, Debarati DasGupta, 2015, The journal of physical chemistry. B.

A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level

Bhyravabhotla Jayaram, Debarati DasGupta, Varun Mandalaparthy, 2017, J. Comput. Chem..

Inhibition of PDK3 by artemisinin, a repurposed antimalarial drug in cancer therapy

A. Asiri, Naved Azum, F. Alhumaydhi, 2022, Journal of Molecular Liquids.

A comprehensive automated computer-aided discovery pipeline from genomes to hit molecules

Shashank Shekhar, Ankita Singh, Bhyravabhotla Jayaram, 2020 .

Inhibition of microtubule affinity regulating kinase 4 by an acetylcholinesterase inhibitor, Huperzine A: Computational and experimental approaches.

G. Ashraf, A. Alsayari, F. Alhumaydhi, 2023, International journal of biological macromolecules.

Role of lisinopril in the therapeutic management of cardiovascular disease by targeting microtubule affinity regulating kinase 4: molecular docking and molecular dynamics simulation approaches.

G. Ashraf, Dalia Almaghaslah, A. Alsayari, 2022, Journal of biomolecular structure & dynamics.

Inhibition of Microtubule Affinity Regulating Kinase 4 by Metformin: Exploring the Neuroprotective Potential of Antidiabetic Drug through Spectroscopic and Computational Approaches

G. Ashraf, B. Alghamdi, F. Alhumaydhi, 2022, Molecules.

Inhibition of MARK4 by serotonin as an attractive therapeutic approach to combat Alzheimer's disease and neuroinflammation.

F. Alhumaydhi, Anas Shamsi, M. Khan, 2022, RSC Medicinal Chemistry.

Using artificial intelligence for diabetic retinopathy screening: Policy implications

V. Mohan, D. Ting, K. Ramasamy, 2021, Indian journal of ophthalmology.

Fungal endophthalmitis: Analysis of 730 consecutive eyes from seven tertiary eye care centers in India.

T. Das, Savitri Sharma, A. Anand, 2021, Ophthalmology. Retina.

Investigating role of plumbagin in preventing neurodegenerative diseases via inhibiting microtubule affinity regulating kinase 4

M. Snoussi, F. Bardakci, Saleha Anwar, 2023, Journal of Molecular Liquids.

Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations

Heather A Carlson, Debarati DasGupta, Phani Ghanakota, 2019, J. Chem. Inf. Model..

Identifying Potential Ligand Binding Sites on Glycogen Synthase Kinase 3 Using Atomistic Cosolvent Simulations.

H. Carlson, Sumit Sharma, Ramin Mehrani, 2023, ACS applied bio materials.

Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease

H. Carlson, Wallace K. B. Chan, Debarati DasGupta, 2022, J. Chem. Inf. Model..

Sunsetting Binding MOAD with its last data update and the addition of 3D-ligand polypharmacology tools

H. Carlson, S. Tripathi, Swapnil Wagle, 2023, Scientific Reports.

Mechanistic insights into MARK4 inhibition by galantamine toward therapeutic targeting of Alzheimer’s disease

M. Snoussi, F. Bardakci, Anas Shamsi, 2023, Frontiers in pharmacology.