Výsledky vyhledávání - "Marilyn B. Kroeger Smith"

Prediction of Activity for Nonnucleoside Inhibitors with HIV-1 Reverse Transcriptase Based on Monte Carlo Simulations

Autor: Robert C. Rizzo, De-Ping Wang, Richard H. Smith, Marina Udier-Blagovic, Marilyn B. Kroeger Smith, Edward K. Watkins, William L. Jorgensen, Julian Tirado-Rives

Publikováno v: Journal of Medicinal Chemistry. 45:2970-2987

Results of Monte Carlo (MC) simulations for more than 200 nonnucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs) representing eight diverse chemotypes have been correlated with their anti-HIV activities in an effort to establish simulation

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2f1d568d179a304e4eb4a214fa59fea
https://doi.org/10.1021/jm010580q

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Monte Carlo calculations on HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor 8-Cl TIBO: contribution of the L100I and Y181C variants to protein stability and biological activity

Autor: Julian Tirado-Rives, Sandra K. Ruby, Richard H. Smith, Marilyn B. Kroeger Smith, William L. Jorgensen, Christopher J. Michejda, Michelle Lamb

Publikováno v: Protein Engineering, Design and Selection. 13:413-421

A computational model of the non-nucleoside inhibitor 8-Cl TIBO complexed with HIV-1 reverse transcriptase (RT) was constructed in order to determine the binding free energies. Using Monte Carlo simulations, both free energy perturbation and linear r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ddc0e92eed15d7946ba7ab8c9d21510
https://doi.org/10.1093/protein/13.6.413

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Structure and mechanism of action of nonnucleoside inhibitors of HIV-1 reverse transcriptase: strategies to combat drug resistance

Autor: Christopher J. Michejda, Edward Arnold, Paul A. J. Janssen, Stephen H. Hughes, Marilyn B. Kroeger Smith, Richard H. Smith

Publikováno v: Journal of Molecular Structure: THEOCHEM. 423:67-77

In the past few years, drug research has focused on three HIV-1 enzymes, reverse transcriptase (RT), protease, and integrase. In the case of RT, a number of potent inhibitors have been discovered. These can be classified into two distinct groups, nuc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::970114a1416b3089732bef1548ad2209
https://doi.org/10.1016/s0166-1280(97)00071-7

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Base Sequence Selectivity in the Alkylation of DNA by 1,3-Dialkyl-3-acyltriazenes

Autor: Richard H. Smith, Jr.†,‡, Marilyn B. Kroeger Smith, and Christopher J. Michejda, Lisa A. Taneyhill

Publikováno v: Chemical Research in Toxicology. 9:341-348

The base sequence selectivity of DNA alkylation for a series of structurally related 1,3-dialkyl-3-acyltriazenes was examined with calf thymus DNA or polymers containing the sequences GGG, CGC, TGT, and AGA. The reaction products at the N7 and the O6

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::414d10348e0cfba2f6b05bda95a06776
https://doi.org/10.1021/tx9500742

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Energetic effects for observed and unobserved HIV-1 reverse transcriptase mutations of residues L100, V106, and Y181 in the presence of nevirapine and efavirenz

Autor: Julian Tirado-Rives, Richard H. Smith, Amanda M. Franklin, Emily V. Taylor, Kathryn D. Smith, Lenea H. Rader, Marilyn B. Kroeger Smith, William L. Jorgensen

Publikováno v: Bioorganicmedicinal chemistry letters. 18(3)

The effect of mutations on amino acid residues L100, V106, and Y181 for unbound HIV-1 reverse transcriptase (RT) and RT bound to nevirapine and efavirenz was investigated using Monte Carlo/free energy perturbation calculations. Using both native and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dee768739e8ed3b6f32cb0225ac41dd6
https://pubmed.ncbi.nlm.nih.gov/18166457

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Synthesis, biological activity, and crystal structure of potent nonnucleoside inhibitors of HIV-1 reverse transcriptase that retain activity against mutant forms of the enzyme

Autor: Wanyi Zhang, Christopher J. Michejda, Karen M. Watson, Eddy Arnold, John G. Julias, Marilyn B. Kroeger Smith, Thomas Roth, Robert W. Buckheit, Stephen H. Hughes, David W. Farnsworth, Marshall Morningstar, Kalyan Das

Publikováno v: Journal of medicinal chemistry. 50(17)

In an ongoing effort to develop novel and potent nonnucleoside HIV-1 reverse transcriptase (RT) inhibitors that are effective against the wild type (WT) virus and clinically observed mutants, 1,2-bis-substituted benzimidazoles were synthesized and te

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00e879a845363efcfe37a590269c7907
https://pubmed.ncbi.nlm.nih.gov/17663538

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Assault on resistance: the use of computational chemistry in the development of anti-HIV drugs

Autor: Marilyn B. Kroeger Smith, Richard H. Smith, William L. Jorgensen

Publikováno v: Current pharmaceutical design. 12(15)

While many inhibitors of the Human Immunodeficiency Virus (HIV), the causative agent of Acquired Immunodeficiency Syndrome (AIDS), have been developed, the problem of drug resistance has continued to plague the fight against the disease. The ability

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86aeca9eb069e5a77cd58fbeb7861cb9
https://pubmed.ncbi.nlm.nih.gov/16724951

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Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method

Autor: William L. Jorgensen, Paul A. J. Janssen, Richard H. Smith, Julian Tirado-Rives, Marilyn B. Kroeger Smith, Christopher J. Michejda, Michelle Lamb

Publikováno v: Journal of medicinal chemistry. 41(26)

Monte Carlo (MC) simulations in combination with a linear response approach were used to estimate the free energies of binding for a series of 12 TIBO nonnucleoside inhibitors of HIV-1 reverse transcriptase. Separate correlations were made for the R6

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11a41d7e829aad19457b58a50e4cb5b7
https://pubmed.ncbi.nlm.nih.gov/9857095

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