P
Parthiban Marimuthu
Researcher at Åbo Akademi University
Publications - 22
Citations - 228
Parthiban Marimuthu is an academic researcher from Åbo Akademi University. The author has contributed to research in topics: Medicine & Docking (molecular). The author has an hindex of 6, co-authored 17 publications receiving 107 citations. Previous affiliations of Parthiban Marimuthu include Albany State University.
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Journal ArticleDOI
Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
Outi M. H. Salo-Ahen,Ida Alanko,Rajendra Bhadane,Alexandre M. J. J. Bonvin,Rodrigo V. Honorato,Shakhawath Hossain,André H. Juffer,Aleksei Kabedev,Maija Lahtela-Kakkonen,Anders S. Larsen,Eveline Lescrinier,Parthiban Marimuthu,Muhammad Usman Mirza,Ghulam Mustafa,Ariane Nunes-Alves,Ariane Nunes-Alves,Tatu Pantsar,Tatu Pantsar,Atefeh Saadabadi,Kalaimathy Singaravelu,Michiel Vanmeert +20 more
TL;DR: A broad overview of the current application possibilities of MD in drug discovery and pharmaceutical development is given, including how MD can be used in studying the crystalline and amorphous solids, the stability ofAmorphous drug or drug-polymer formulations, and drug solubility.
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Plasma Protein Binding of Anisomelic Acid: Spectroscopy and Molecular Dynamic Simulations.
Rajendran Senthilkumar,Parthiban Marimuthu,Preethy Paul,Yesaiyan Manojkumar,Sankaralingam Arunachalam,John E. Eriksson,Mark S. Johnson +6 more
TL;DR: The experimental results revealed that hydrophobic forces play a significant part in the interaction of AA to HSA and BSA, and the outcomes of the principal components analysis of the poses based on root-mean-squared distances showed less variation in AA-HSA, opposed to what is seen for BSA-AA.
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Prediction of Hot Spots at Myeloid Cell Leukemia-1–Inhibitor Interface Using Energy Estimation and Alanine Scanning Mutagenesis
TL;DR: The results showed significant differences in the internal conformational dynamics of Mcl1 with respect to binding affinity values of inhibitors, which might provide valuable guidelines for the design of novel M cl1 inhibitors that might significantly improve the specificity for new-generation chemotherapeutic agents.
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Deciphering the crucial residues involved in heterodimerization of Bak peptide and anti-apoptotic proteins for apoptosis.
TL;DR: The results from the investigation revealed that the predicted binding free energies showed excellent correlation with the experimental values, and the decomposition analysis highlighted the comprehensive information about the energy contributions of hotspot residues involved in stabilizing the interaction between Bak peptide and different anti-apoptotic proteins.
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In silico approaches to evaluate the molecular properties of organophosphate compounds to inhibit acetylcholinesterase activity in housefly.
TL;DR: Combined in silico approaches – pharmacophore-based 3D-QSAR model; docking and Molecular Dynamics – were used to assess the precise and comprehensive effects of series of known OP-derived compounds together with its −log LD50 values.