%0 Journal Article %1 WOS:000244590000027 %A Ayala, A P %A Siesler, H W %A Wardell, S M S V %A Boechat, N %A Dabbene, V %A Cuffini, S L %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2007 %I ELSEVIER SCIENCE BV %J JOURNAL OF MOLECULAR STRUCTURE %K Raman active antiretroviral; calculations} infrared ingredients; mechanical near-infrared pharmaceutical polymorphism; quantum spectroscopy; {Nevirapine; %N 1-3 %P 201-210 %R 10.1016/j.molstruc.2006.05.055 %T Vibrational spectra and quantum mechanical calculations of antiretroviral drugs: Nevirapine %V 828 %X Nevirapine (11-cyclopropyl-5,1 1-dihydro-4-methyl-6H-dipyrido3,2-b:2',3'e1,4diazepin-6-one) is an antiretroviral drug belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. As most of this kind of antiretroviral drugs, nevirapine displays a butterfly-like conformation which is preserved in complexes with the HIV-1 reverse transcriptase. In this work, we present a detailed vibrational spectroscopy investigation of nevirapine by using mid-infrared, near-infrared, and Raman spectroscopies. These data are supported by quantum mechanical calculations, which allow us to characterize completely the vibrational spectra of this compound. Based on these results, we discuss the correlation between the vibrational modes and the crystalline structure of the most stable form of nevirapine. (c) 2006 Elsevier B.V. All rights reserved.

@article{WOS:000244590000027, abstract = {Nevirapine (11-cyclopropyl-5,1 1-dihydro-4-methyl-6H-dipyrido[3,2-b:2',3'e][1,4]diazepin-6-one) is an antiretroviral drug belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. As most of this kind of antiretroviral drugs, nevirapine displays a butterfly-like conformation which is preserved in complexes with the HIV-1 reverse transcriptase. In this work, we present a detailed vibrational spectroscopy investigation of nevirapine by using mid-infrared, near-infrared, and Raman spectroscopies. These data are supported by quantum mechanical calculations, which allow us to characterize completely the vibrational spectra of this compound. Based on these results, we discuss the correlation between the vibrational modes and the crystalline structure of the most stable form of nevirapine. (c) 2006 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {Ayala, A P and Siesler, H W and Wardell, S M S V and Boechat, N and Dabbene, V and Cuffini, S L}, biburl = {https://www.bibsonomy.org/bibtex/23e5dc90aba767f241a989ed6374347b8/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2006.05.055}, interhash = {b1805cce24f6741b877c64a3efe3f707}, intrahash = {3e5dc90aba767f241a989ed6374347b8}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {Raman active antiretroviral; calculations} infrared ingredients; mechanical near-infrared pharmaceutical polymorphism; quantum spectroscopy; {Nevirapine;}, number = {1-3}, pages = {201-210}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Vibrational spectra and quantum mechanical calculations of antiretroviral drugs: Nevirapine}, tppubtype = {article}, volume = 828, year = 2007 }