Virtual screening studies on HIV-1 reverse transcriptase inhibitors to design potent leads

Vadivelan, S.; Deeksha, T.N.; Arun, Sondur J.; Machiraju, Pavan Kumar; Gundla, Rambabu; Sinha, Barij Nayan; Jagarlapudi, Sarma A.R.P.

doi:10.1016/j.ejmech.2010.12.022

Cited by 17 publications

(8 citation statements)

References 16 publications

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“…Since RT inhibitors prevent the RNA-DNA conversion, a vital role of the viral life cycle, it is no wonder that more than half the currently approved HIV-1 antiretrovirals are RT inhibitors [21]. There are two classes of RT inhibitors, namely nucleoside/nucleotide retrotranscriptase inhibitors (NRTIs) and non-nucleoside retrotranscriptase inhibitors (NNRTIs) [15, 25-27]. Together they are the backbone of the highly active-antiretroviral therapy (HAART) regime [24], the standard treatment that usually combines two NRTIs with one NNRTI or with one protease inhibitor (PI) [14, 16, 24].…”

Section: Introductionmentioning

confidence: 99%

The (5Z)‐5‐Pentacosenoic and 5‐Pentacosynoic Acids Inhibit the HIV‐1 Reverse Transcriptase

Moreira

Orellano

Rosado

et al. 2015

Lipids

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The natural fatty acids (5Z)-5-pentacosenoic and (9Z)-9-pentacosenoic acids were synthesized for the first time in eight steps starting from either 4-bromo-1-butanol or 8-bromo-1-butanol and in 20-58% overall yields, while the novel fatty acids 5-pentacosynoic and 9-pentacosynoic acids were also synthesized in six steps and in 34-43% overall yields. The Δ5 acids displayed the best IC50’s (24-38 µM) against the HIV-1 reverse transcriptase (RT) enzyme, comparable to nervonic acid (IC50 = 12 µM). The Δ9 acids were not as effective towards HIV-RT with the (9Z)-9-pentacosenoic acid displaying an IC50 = 54 µM. Fatty acid chain length and position of the unsaturation was critical for the observed inhibition. Molecular modeling studies indicated the structural determinants underlying the biological activity of the most potent compounds. These results provide new insights into the structural requirements that must be present in fatty acids so as to enhance their inhibitory potential towards HIV-RT.

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Section: Introductionmentioning

confidence: 99%

The (5Z)‐5‐Pentacosenoic and 5‐Pentacosynoic Acids Inhibit the HIV‐1 Reverse Transcriptase

Moreira

Orellano

Rosado

et al. 2015

Lipids

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“…In this paper, the structures and experimental data of the 41 HIV-1 reverse transcriptase (HIV-1 RT) inhibitors (Table IV) were obtained from the literature [42]. IC 50 (nmol/L) is the drug concentration inhibiting 50% of the cellular growth followed by 1 h of drug exposure, and pIC 50 (nmol/L) is used for calculation in this paper (pIC 50 = ÀlogIC 50 = logl/IC 50 ).…”

Section: Qsar Models For 41 Hiv-1 Reverse Transcriptase Inhibitorsmentioning

confidence: 99%

The study of the RASMS method on the QSAR of three kinds of drugs

Tong

Zhong

Liu

et al. 2013

Journal of Chemometrics

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Random sampling analysis on molecular surface (RASMS) method was applied to three series of drugs' quantitative structure-activity relationship that were molded by multiple linear regression. The correlation coefficients (R 2 cum ) and cross-validation correlation coefficients (Q 2 CV ) obtained by the models built were 0.834 and 0.748 for the 44 antituberculotic derivatives, 0.961 and 0.781 for the 41 HIV-1 reverse transcriptase inhibitors, and 0.824 and 0.773 for the 38 phosphodiesterase inhibitors, respectively. Satisfactory results showed that information related to biological activity can be systemically expressed by RASMS.

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“…Literature reveals a good number of heterocyclic compounds as nonnucleoside reverse transcriptase inhibitors (NNRTIs) ( Fig. 1; Xu et al, 2014;Valuev-Elliston et al, 2012;Vadivelan et al, 2011;Reed and Daar, 2006;Meng et al, 2014;Kukhanova, 2012;Jochmans, 2008;He et al, 2005;El Safadi et al, 2007;Mehellou, 2010). There is still a need for the development of more effective drugs with better selectivity and less toxicity.…”

Section: Introductionmentioning

confidence: 99%

Anti-HIV activity of new pyrazolobenzothiazine 5,5-dioxide-based acetohydrazides

Khalid

Aslam

Ahmad³

et al. 2015

Med Chem Res

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A series of fifteen new 2-[3-(3-chlorophenyl)-5,5-dioxidobenzo[e]pyrazolo[4,3-c][1,2]thiazin-4(2H)-yl]-N 0 -arylmethyleneacetohydrazides (5a-o) were synthesized and screened for their anti-HIV-1 and cytotoxicity activity.Out of fifteen pyrazolobenzothiazine-based hydrazones, thirteen were found to be active inhibitors of HIV with EC 50 values \20 lM. Moreover, the cytotoxicity results showed that most of the compounds were toxic to PBM, CEM and Vero cell lines. This information could be used for structural modifications to acquire good candidates of HIV drugs.

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Virtual screening studies on HIV-1 reverse transcriptase inhibitors to design potent leads

Cited by 17 publications

References 16 publications

The (5Z)‐5‐Pentacosenoic and 5‐Pentacosynoic Acids Inhibit the HIV‐1 Reverse Transcriptase

The (5Z)‐5‐Pentacosenoic and 5‐Pentacosynoic Acids Inhibit the HIV‐1 Reverse Transcriptase

The study of the RASMS method on the QSAR of three kinds of drugs

Anti-HIV activity of new pyrazolobenzothiazine 5,5-dioxide-based acetohydrazides

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