{"id":44,"date":"2017-09-14T16:38:53","date_gmt":"2017-09-14T23:38:53","guid":{"rendered":"http:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/?page_id=44"},"modified":"2024-08-13T11:47:51","modified_gmt":"2024-08-13T18:47:51","slug":"publications","status":"publish","type":"page","link":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"
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Publications<\/h2>\n<\/header>\n

2024<\/h4>\n

 <\/p>\n

Extracellular ISG15 triggers ISGylation via a type-I interferon-independent non-canonical mechanism to regulate host response during virus infection.<\/h4>\n

Lindsay Grace Miller, Kim Chiok, Charles Mariasoosai, Indira Mohanty, Sudiksha Pandit, Pallavi Deol, Liyon Mehari, Michael N. Teng, Arthur L Haas, Senthil Natesan, Tanya A Miura, and Santanu Bose. bioRxiv<\/em>\u00a0<\/span>2024. <\/strong>Article link<\/a><\/p>\n

\"<\/a>
ISG15_integrin a5b1 interactions<\/figcaption><\/figure>\n

 <\/p>\n

Application of generative artificial intelligence to predicting membrane partitioning of drugs: Combining denoising diffusion probabilistic models and MD simulations reduces the computational cost to one-third.<\/h4>\n

Obi, Peter; GC, Jeevan; Mariasoosai, Charles; Diyaolu, Ayobami; Natesan, Senthil. J Chem Theory Comput<\/em> <\/span>2024. <\/strong>Article link<\/a><\/p>\n

\"DDPM<\/a>
DDPM and membrane partitioning<\/figcaption><\/figure>\n

<\/h4>\n

Promiscuity and Quantitative contribution of UGT2B17 in drug and steroid metabolism determined by experimental and computational approaches<\/h4>\n

Deepak Ahire#, Charles Mariasoosai#, Siavosh Naji-Talakar, <\/span>Senthil Natesan*, and Bhagwat Prasad*<\/span>. <\/strong>J Chem Inf Model <\/em><\/span><\/strong>2024.\u00a0 Article link<\/a><\/span><\/p>\n

# These authors contributed equally; *Senior authors<\/p>\n

\"TOC-Figure\"
UGT-2B17 substrate binding pocket<\/figcaption><\/figure>\n

2023<\/h4>\n

Human beta defensin-3 mediated activation of \u03b2-catenin during human respiratory syncytial virus infection: interaction of HBD3 with LDL receptor-related protein 5<\/h4>\n

Swechha M. Pokharel, Indira Mohanty, Charles Mariasoosai, Tanya A. Miura, Lisette A. Maddison, Senthil Natesan*<\/span>, and Santanu Bose*<\/span>. <\/strong>Frontiers In Microbiology <\/em><\/span><\/strong>2023.\u00a0 DOI 10.3389\/fmicb.2023.118651<\/a>0. Article link<\/a><\/span><\/p>\n

*Senior authors<\/p>\n

\"LRP5-HBD3\"
LRP5-HBD3<\/figcaption><\/figure>\n

<\/h4>\n

Molecular basis for the recognition of 24-(S)-hydroxycholesterol by integrin \u03b1v\u03b23<\/h4>\n

Jeevan GC#, Justin Chen#, Swechha M Pokharel, Indira Mohanty, Charles Mariasoosai, Peter Obi, Paul Panipinto, Smarajit Bandyopadhyay, Santanu Bose*, <\/span>Senthil Natesan*<\/span>. <\/strong>Scientific Reports <\/em><\/span><\/strong>2023, 13(1), 9166.\u00a0 Article link<\/a><\/span><\/p>\n

# These authors contributed equally; *Senior authors<\/p>\n

\"Integrin<\/p>\n

<\/h4>\n

Allosteric modulation of <\/span>\u03b11\u03b23\u03b32 GABAA receptors by farnesol through the neurosteroid sites.<\/h4>\n

Jeevan GC#, Christopher Szlenk#, Ayobami Diyaolu, Peter Obi, Haiyang Wei, Xutong Shi, K. Michael Gibson, <\/span>Senthil Natesan*<\/span>, and Jean-Baptiste Roullet*. <\/strong>Biophysical Journal <\/em><\/span><\/strong>2023. <\/span>https:\/\/doi.org\/10.1016\/j.bpj.2023.01.032\u00a0\u00a0\u00a0<\/span><\/a>Article link<\/a><\/p>\n

# These authors contributed equally; *Senior authors<\/p>\n

\"GABAAR-farnesol\"<\/a>
GABAAR-farnesol<\/figcaption><\/figure>\n

2022<\/h4>\n

Membrane lipids are an integral part of transmembrane allosteric sites in GPCRs: A case study of cannabinoid CB1 receptor bound to a negative allosteric modulator, ORG27569, and analogs<\/span><\/h4>\n

Peter Obi and<\/span>\u00a0Senthil Natesan<\/span>. <\/strong>Journal of Medicinal Chemistry <\/em><\/span><\/strong>2022, <\/span>65(18), 12240-12255.<\/span>Article Link<\/a><\/span><\/strong><\/p>\n

\"\"<\/a><\/p>\n

2021<\/h4>\n

<\/h4>\n

Membrane-facilitated receptor access and binding mechanisms of long-acting\u00a0\u03b22-adrenergic receptor (\u03b22-AR) agonists.<\/h4>\n

Christopher T. Szlenk<\/span>, Jeevan B. GC<\/span>,\u00a0Senthil Natesan<\/span>. <\/strong>Molecular Pharmacology <\/em><\/span>2021, 100(4), 406-427. Article LINK<\/a><\/strong><\/p>\n

\"membrane-facilitated
membrane-facilitated receptor access and binding<\/figcaption><\/figure>\n

2020<\/h4>\n

<\/h4>\n

Mechanisms of Herb-Drug Interactions Involving Cinnamon and Cytochrome P450 2A6: Focus on Time-dependent Inhibition by Cinnamaldehyde and 2-Methoxycinnamaldehyde<\/h4>\n

Michael J. Espiritu<\/span>,\u00a0Justin Chen<\/span>,\u00a0Jaydeep Yadav<\/span>,\u00a0Michael Larkin<\/span>,\u00a0Robert D. Pelletier<\/span>,\u00a0Jeannine M. Chan<\/span>,\u00a0Jeevan B. GC<\/span>,\u00a0Senthil Natesan,<\/span>\u00a0and\u00a0John P. Harrelson<\/span>. <\/strong>\u00a0Drug Metabolism and Disposition<\/em><\/span> 2020, 48(10), 1028-1043. Article LINK<\/a> <\/strong><\/p>\n

\"\"Binding mode for cinnamaldehyde within the CYP2A6 catalytic binding site<\/p>\n

Molecular dynamics simulations provide insight into the loading efficiency of pro-resolving lipid mediators resolvin D1 and D2 in cell membrane-derived nanovesicles.<\/h4>\n

\u00a0GC, Jeevan B.; Szlenk, Christopher T.; Gao, J.; Dong, X.; Wang, Z.; Natesan, Senthil. <\/strong>Molecular Pharmaceutics<\/em><\/span> 2020, 17(6), 2155-2164.\u00a0 Article LINK<\/a><\/strong><\/p>\n

\"\"
Membrane partitioning of resolvins D1 and D2<\/figcaption><\/figure>\n

<\/h4>\n

Functional analysis of thirty-four suspected pathogenic missense variants in\u00a0ALDH5A1<\/em>\u00a0gene associated with succinic semialdehyde dehydrogenase deficiency<\/span><\/h4>\n

Pop, A. et al.\u00a0 <\/strong>Molecular Genetics and Metabolism <\/em><\/span>2020, 130(3), 172-178. Article LINK<\/a><\/strong><\/p>\n

2019<\/h4>\n

Does the lipid bilayer orchestrate access and binding of ligands to transmembrane orthosteric\/allosteric sites of GPCRs?<\/h4>\n

Szlenk, Christopher T.; GC, Jeevan B.; Natesan, Senthil.\u00a0<\/strong>Molecular Pharmacology<\/em> <\/span>2019, 96(5): 527-541.<\/strong>\u00a0 Article LINK<\/a><\/strong><\/p>\n

\"\"
Membrane-facilitated ligand binding to GPCR<\/figcaption><\/figure>\n

Integrin activation by the lipid molecule 25-hydroxycholesterol induces a proinflammatory response.<\/h4>\n

Pokharel, Swechha M.; Shil, Niraj K.; GC, Jeevan B<\/strong>.; Colburn, Zachary T.; Tsai, Su-Yu; Segovia, Jesus A.,; Chang, Te-Hung;\u00a0Natesan, Senthil*<\/strong>; Jones, Jonathan C. R.*; Bose, Santanu*. Nature Communications<\/em> <\/strong><\/span>2019, 10(1), 1482 (2019)<\/strong>. Article LINK <\/a><\/strong>\u00a0*These authors jointly supervised this work.<\/p>\n

\"\"
Outside-in activation of integrins by 25-hydroxycholesterol<\/figcaption><\/figure>\n

<\/h4>\n

Cannabiboid receptor 2 agonist JWH-015 inhibits interleukin-1\u03b2-induced inflammation in rheumatoid arthritis synovial fibroblasts and in adjuvant induced arthritis rat via glucocorticoid receptor.<\/h4>\n

Fechtner, Sabrina; Singh, Anil K.; Srivastava, Ila, Szlenk, Christopher T.; Muench, Tim R.; Natesan, Senthil and Ahmed, Salahuddin. Frontiers in Immunology: Autoimmune and Autoinflammatory Disorders.<\/em><\/strong> 2019,<\/strong>\u00a010:1027-38 Article LINK<\/strong><\/a><\/p>\n

\"\"<\/p>\n

2018<\/h4>\n

Tian, Dandan; Natesan, Senthil<\/strong>; White, John R.; Paine, Mary F. Effects of common CYP1A2 genotypes and other key factors on intraindividual variation in the caffeine metabolic ratio: An exploratory analysis.\u00a0 Clin. Transl. Sci. 2019. 12(1):39-46 doi: 10.1111\/cts.12598 <\/a>(published on November 2, 2018)<\/em><\/p>\n

2017<\/h4>\n

Natesan, Senthil<\/strong>; Pai, Manjunath P.; Lodise, Thomas. Determination of alternative ceftolozane\/tazobactam (C\/T) dosing regimens for patients with infections due to Pseudomonas aeruginosa with high (C\/T) MIC values. J. Antimicrob. Chemoth<\/em>. 2017 <\/strong>DOI:10.1093\/jac\/dkx221\u00a0<\/a><\/p>\n

\"\"<\/a><\/p>\n

2016<\/h4>\n

Hassan, Hazem; Keita, Jean-Arnaud; Narayan, Lawrence; Brady, Sean; Frederick, Richard; Carlson, Samuel; Glass, Karen; Natesan, Senthil<\/strong>; Buttolph, Thomm; Fandy, Tamer. The combination of dimethoxycurcumin with DNA methylation inhibitor enhances gene re-expression of promoter-methylated genes and antagonizes their cytotoxic effect. Epigenetics<\/em> 2016, <\/strong>11(10), 740-749<\/p>\n

Kim, Sophia; Natesan, Senthil<\/strong>; Cornilescu, Gabriel; Carlson, Samuel; Tonelli, Marco; McClurg Urszula L.; Binda, Olivier; Robson, Craig N.; Markley, John L.; Balaz, Stefan; and Glass, Karen C. Mechanism of histone H3K4me3 recognition by the plant homeodomain of inhibitor of growth 3. J.\u00a0Biol. Chem<\/em>. <\/em>2016<\/strong>, 291(35), 18326-41\"\"<\/a><\/p>\n

2014 – 2015<\/h4>\n

Natesan, Senthil<\/strong>; Lukacova, Viera; Peng, Ming; Subramaniam, Rajesh; Lynch, Sandra; Wang, Zhanbin; Tandlich, Roman; Balaz, Stefan. Structure-based prediction of drug distribution across the headgroup and core strata of a phospholipid bilayer using surrogate phases. Mol.<\/em>\u00a0Pharmaceutics<\/em>. 2<\/strong>014<\/strong>, 11(10), 3577-3595<\/p>\n

\"\"<\/a><\/p>\n

Poplawski, Amanda; Hu, Kaifeng; Lee, Woonghee; Natesan, Senthil<\/strong>; Peng, Danni; Carlson, Samuel; Neuhardt, Elizabeth; Shi, Xiaobing; Balaz, Stefan; Markley, John L.; Glass, Karen C. Novel molecular insights into the recognition of N-terminal histone modifications by the BRPF1 bromodomain. J.<\/em>\u00a0Mol. Biol<\/em>. 2014<\/strong>, 426 (8), 1661-1676<\/p>\n

2013<\/h4>\n

Lukacova, Viera; Natesan, Senthil<\/strong>; Peng, Ming; Tandlich, Roman; Wang, Zhanbin; Lynch, Sandra; Subramaniam, Rajesh; Balaz, Stefan. Structural determinants of drug partitioning in surrogates of phosphatidylcholine bilayer strata. Mol. Pharmaceutics <\/em>2013, <\/strong>10 (10), 3684\u20133696<\/p>\n

\"\"<\/a><\/p>\n

Natesan, Senthil<\/strong>; Wang, Zhanbin; Lukacova, Viera; Peng, Ming; Subramaniam, Rajesh; Lynch, Sandra; Tandlich, Roman; Balaz, Stefan. Structural determinants of drug partitioning in n-hexadecane\/water system. J.\u00a0Chem. Inf. Model<\/em>. 2013<\/strong>, 53<\/em> (6), 1424\u20131435<\/p>\n

Natesan, Senthil<\/strong>; Balaz, Stefan. Rigorous incorporation of tautomers, ionization species, and different binding modes into ligand-based and receptor-based 3D-QSAR methods. Curr.\u00a0Pharm. Design <\/em>2013<\/strong>, 19(23), 4316-4322<\/p>\n

2012<\/h4>\n

Natesan, Senthil<\/strong>; Subramaniam, Rajesh; Bergeron, Charles; Balaz, Stefan. Binding affinity prediction for ligands and receptors forming tautomers and ionization species: Inhibition of mitogen-activated protein kinase-activated protein kinase 2 (MK2) inhibitors. J<\/em>.\u00a0Med. Chem<\/em>. 2012<\/strong>, 55 (5), 2035\u20132047<\/p>\n

\"\"<\/a><\/p>\n

Natesan, Senthil<\/strong>; Wang, Tiansheng; Khandelwal, Akash; Lukacova, Viera; Bartus, Vladimir; Subramaniam, Rajesh; Balaz, Stefan. Cell-QSAR: Conceptual dissection of receptor binding and intracellular disposition in antifilarial activities of Selwood antimycins. J.<\/em>\u00a0 Med. Chem<\/em>. 2012<\/strong>, 55(8), 3699-3712\"\"<\/a><\/p>\n

Muthaiyan, Arunachalam; Martin, Elizebath; Natesan, Senthil<\/strong>; Crandall, Philip G.; Ricke, Steven C. Antimicrobial Effect and Mode of Action of Terpeneless Cold Pressed Valencia Orange Essential Oil on Methicillin-Resistant Staphylococcus aureus. J.\u00a0Appl. Microbiol. <\/em>2012<\/strong>, 112, 1020-1033<\/p>\n

Chalova, Vesela I; Hernandez-Hernandez, Oswaldo; Muthaiyan, Arunachalam; Sirsat, Sujata A; Natesan, Senthil<\/strong>; Sanz, Maria Luz; Moreno, F. Javier; O’Bryan, Corliss A.; Crandall, Philip G.; Ricke, Steven C. Growth and transcriptional response of Salmonella Typhimurium LT2 to glucose-lysine-based Maillard reaction products generated under low water activity conditions. Food Res. Int.<\/em> 2012<\/strong>, 45, 1044-1053<\/p>\n

2010-2011<\/h4>\n

Natesan, Senthil<\/strong>; Wang, Tiansheng; Khandelwal, Akash; Lukacova, Viera; Bartus, Vladimir; Balaz, Stefan. Rigorous treatment of multi-species multi-mode ligand-receptor interactions in 3D-QSAR: CoMFA analysis of thyroxine analogs binding to transthyretin. J.<\/em>\u00a0Chem. Inf. Model. <\/em>2011<\/strong>, 51 (5), 1132-1150\"\"<\/a><\/p>\n

Giotis, Efstathios S; Muthaiyan, Arunachalam; Natesan, Senthil<\/strong>; Wilkinson, Brian J; Blair, Ian S; McDowell, David A. Transcriptome analysis of alkali shock and alkali adaptation in Listeria monocytogenes<\/em> Foodborne Pathog. Dis.<\/em> 2010<\/strong>, 7(10), 1147-1157<\/p>\n

 <\/p>\n

 <\/p>\n<\/p><\/div>\n<\/section>\n","protected":false},"excerpt":{"rendered":"

<\/p>\n

Publications<\/h2>\n

2024<\/h4>\n

 <\/p>\n

Extracellular ISG15 triggers ISGylation via a type-I interferon-independent non-canonical mechanism to regulate host response during virus infection.<\/h4>\n

Lindsay Grace Miller, Kim Chiok, Charles Mariasoosai, Indira Mohanty, Sudiksha Pandit, Pallavi Deol, Liyon Mehari, Michael N. Teng, Arthur L Haas, Senthil Natesan, Tanya A Miura, and Santanu Bose. bioRxiv<\/em>\u00a02024. <\/strong>Article link<\/a><\/p>\n

 <\/p>\n

Application of generative artificial intelligence to predicting membrane partitioning of drugs: Combining denoising diffusion probabilistic models and MD simulations reduces the computational cost to one-third.<\/h4>\n

Obi, Peter; GC, Jeevan; Mariasoosai, Charles; Diyaolu, Ayobami; Natesan, Senthil. J Chem Theory Comput<\/em> 2024. <\/strong>Article link<\/a><\/p>\n

… » More …<\/span><\/a><\/p>\n","protected":false},"author":4718,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"template-builder.php","meta":[],"wsuwp_university_location":[],"wsuwp_university_org":[],"_links":{"self":[{"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/pages\/44"}],"collection":[{"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/users\/4718"}],"replies":[{"embeddable":true,"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/comments?post=44"}],"version-history":[{"count":50,"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/pages\/44\/revisions"}],"predecessor-version":[{"id":627,"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/pages\/44\/revisions\/627"}],"wp:attachment":[{"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/media?parent=44"}],"wp:term":[{"taxonomy":"wsuwp_university_location","embeddable":true,"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/wsuwp_university_location?post=44"},{"taxonomy":"wsuwp_university_org","embeddable":true,"href":"https:\/\/labs.wsu.edu\/modeling-and-simulation-lab\/wp-json\/wp\/v2\/wsuwp_university_org?post=44"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}