Zobrazeno 1 - 10
of 57
pro vyhledávání: '"Prashant V, Desai"'
Autor:
Tiago Beites, Kathryn O’Brien, Divya Tiwari, Curtis A. Engelhart, Shaun Walters, Jenna Andrews, Hee-Jeong Yang, Michelle L. Sutphen, Danielle M. Weiner, Emmanuel K. Dayao, Matthew Zimmerman, Brendan Prideaux, Prashant V. Desai, Thierry Masquelin, Laura E. Via, Véronique Dartois, Helena I. Boshoff, Clifton E. Barry, Sabine Ehrt, Dirk Schnappinger
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-12 (2019)
New tuberculosis therapies, targeting respiratory chain components of Mycobacterium tuberculosis, are under development. Here the authors show that, contrary to common belief, some of these components are not essential for pathogen viability and/or v
Externí odkaz:
https://doaj.org/article/b2df601988674fd2942c5f4b81e2ac98
Publikováno v:
Journal of Chemical Information and Modeling. 60:4757-4771
Matched Molecular Pairs (MMP) analysis is a well-established technique for Structure Activity and Property Analysis (SAR and SPR). Summarizing multiple MMPs that describe the same structural change into a single chemical transform can be a powerful t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8eb5736bb04c102db421f3462284618f
https://doi.org/10.1021/acs.jcim.0c00583
https://doi.org/10.1021/acs.jcim.0c00583
Publikováno v:
Molecular Pharmaceutics. 17:3600-3608
Among the FDA-approved small molecule drugs (2005-2016) that are primarily metabolized by cytochrome P450 (CYP), 64% are primarily metabolized by CYP3A4. As the proportion of an individual drug's fraction metabolized through CYP3A4 increases, the ris
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ab4620d456d4984c7e255e4cda459ec
https://doi.org/10.1021/acs.molpharmaceut.0c00637
https://doi.org/10.1021/acs.molpharmaceut.0c00637
Publikováno v:
Future Medicinal Chemistry. 11:511-524
Aim: Modifying the molecule's intrinsic hydrogen bond strength (HBS) is a useful approach in optimizing its permeability and P-glycoprotein (P-gp) efflux. Quantum mechanics (QM) based computation has been utilized to estimate the molecular intrinsic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d353411fdadc8753fc133a5bc44d4054
https://doi.org/10.4155/fmc-2018-0470
https://doi.org/10.4155/fmc-2018-0470
Autor:
Christos A. Nicolaou, Steven Combs, Jie Shen, Prashant V. Desai, Suntara Cahya, Yadi Zhou, Jibo Wang
Publikováno v:
Journal of Chemical Information and Modeling. 59:1005-1016
Deep learning has drawn significant attention in different areas including drug discovery. It has been proposed that it could outperform other machine learning algorithms, especially with big data sets. In the field of pharmaceutical industry, machin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df741d85a7bf53572996b521647fda4e
https://doi.org/10.1021/acs.jcim.8b00671
https://doi.org/10.1021/acs.jcim.8b00671
Autor:
Byoung-Kuk Na, Young-An Bae, Young-Gun Zo, Youngchool Choe, Seon-Hee Kim, Prashant V Desai, Mitchell A Avery, Charles S Craik, Tong-Soo Kim, Philip J Rosenthal, Yoon Kong
Publikováno v:
PLoS Neglected Tropical Diseases, Vol 4, Iss 10, p e849 (2010)
Multiple cysteine proteases of malaria parasites are required for maintenance of parasite metabolic homeostasis and egress from the host erythrocyte. In Plasmodium falciparum these proteases appear to mediate the processing of hemoglobin and aspartic
Externí odkaz:
https://doaj.org/article/218e3e0e456944e2a0a4af47e66da13e
Autor:
Divya Tiwari, Dirk Schnappinger, Hee Jeong Yang, Matthew D. Zimmerman, Véronique Dartois, Brendan Prideaux, Michelle L. Sutphen, Thierry Masquelin, Sabine Ehrt, Tiago Beites, Jenna Andrews, Kathryn O'Brien, Prashant V. Desai, Clifton E. Barry, Curtis A. Engelhart, Danielle M. Weiner, Emmanuel Dayao, Shaun Walters, Helena I. Boshoff, Laura E. Via
Publikováno v:
Nature Communications
Nature Communications, Vol 10, Iss 1, Pp 1-12 (2019)
Nature Communications, Vol 10, Iss 1, Pp 1-12 (2019)
The viability of Mycobacterium tuberculosis (Mtb) depends on energy generated by its respiratory chain. Cytochrome bc1-aa3 oxidase and type-2 NADH dehydrogenase (NDH-2) are respiratory chain components predicted to be essential, and are currently tar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d1cbea81cfc2ede413244ba2f106dfa
http://europepmc.org/articles/PMC6823465
http://europepmc.org/articles/PMC6823465
Autor:
Fabio Broccatell, Prashant V. Desai, Bernard Faller, Christopher Keefer, Rieko Arimoto, George Chang, Karsten Menzel, Susanne Winiwarter
Publikováno v:
Molecular pharmaceutics. 16(9)
The fraction unbound in the incubation, fu,inc, is an important parameter to consider in the evaluation of intrinsic clearance measurements performed in vitro in hepatocytes or microsomes. Reliable estimates of fu,inc based on a compound's structure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cb5be8d45abc21c36fcf3c5e139017b
https://pubmed.ncbi.nlm.nih.gov/31596590
https://pubmed.ncbi.nlm.nih.gov/31596590
Autor:
Thomas J. Raub, Timothy M. Jones, Geri A. Sawada, Elena Dolgikh, Stuart Morton, Prashant V. Desai, Ian A. Watson
Publikováno v:
Journal of Chemical Information and Modeling. 56:2225-2233
We report development and prospective validation of a QSAR model of the unbound brain-to-plasma partition coefficient, Kp,uu,brain, based on the in-house data set of ∼1000 compounds. We discuss effects of experimental variability, explore the appli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e06daaadae5ca96b1eec828bd1bf57a4
https://doi.org/10.1021/acs.jcim.6b00229
https://doi.org/10.1021/acs.jcim.6b00229
Autor:
Jaclyn A. Barrett, Matthew R. Naylor, Maria-Jesus Blanco, R. Scott Lokey, Cameron R. Pye, Yongtong Lao, Isabel C. Gonzalez Valcarcel, Prashant V. Desai, Joshua Schwochert, Geri A. Sawada
Publikováno v:
ACS Medicinal Chemistry Letters. 7:757-761
Cyclic peptide (CP) natural products provide useful model systems for mapping "beyond-Rule-of-5" (bRo5) space. We identified the phepropeptins as natural product CPs with potential cell permeability. Synthesis of the phepropeptins and epimeric analog
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd8f90eb22240bed3d93e574eb8133cd
https://doi.org/10.1021/acsmedchemlett.6b00100
https://doi.org/10.1021/acsmedchemlett.6b00100