Computer-aided design of potential anti-HIV-1 non-nucleoside reverse transcriptase inhibitors by contraction of β-ring in TIBO derivatives

Hemmateenejad, Bahram; Tabaei, Samira; Namvaran, Fatemeh

doi:10.1016/j.theochem.2005.07.015

Cited by 11 publications

(10 citation statements)

References 51 publications

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“…The computational details are the same as our previous paper [37]. Molecular modeling is performed on a Pentium IV personal computer (CPU at 2.8 GHz) with Windows XP operating system.…”

Section: Methodsmentioning

confidence: 99%

“…7MR, 8MR, 8MR' and 8MR'') and then those of each 8MR series were compared with the corresponding value of 7MR molecules. In a simple manner, the parameters of different types of 8MR derivatives were plotted against those corresponding values of 7MR derivatives [37]. It was found that the similarity between the physicochemical properties of 7MR and 8MR derivatives is much higher than that of 7MR-8MR' and 7MR-8MR''.…”

Section: Designing Of New Inhibitorsmentioning

confidence: 99%

“…The PDB file of high-resolution crystal structure of RT/8-Cl TIBO (PDB code pdb1hnv) is used in our docking simulations. In our previous paper, we showed the suitability of the Autodock program to study the interaction between conventional TIBO derivatives and HIV-1 RT, since a good correlation was found between the free energy of docking and the inhibitory activity of the molecules [37].…”

Section: Automated Docking Of the New Derivativesmentioning

confidence: 99%

“…Previously, we designed some new TIBO-like derivatives by contraction of the -ring (diazepine ring) of the TIBO derivatives from seven to six [37]. Studies of the interactions of these new derivatives with the HIV-1 RT by Autodock program indicated that some of newly proposed molecules bonded to the receptor stronger than the conventional TIBO derivatives.…”

Section: Introductionmentioning

confidence: 99%

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Docking studies on the effect of β-ring expansion in binding of TIBO derivatives to HIV-1 reverse transcriptase

Hemmateenejad

Tabaei

Namvaran

2007

JICS

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Designing of new inhibitors to human immunodeficiency virus-1 reverse transcriptase (HIV-1 RT) is one of the important research area in AIDS therapies. Non-nucleoside inhibitors of reverse transcriptase (NNIRT) are attractive drug candidates for their unique binding site to the reverse HIV-1 RT and less adverse side effects. The effect of expansion of diazepine ring from seven to eight in some tetrahydroimidazo [4,5,1-jk][1,4]benzodiazepin-2(1H)-thione (TIBO) derivatives as NNIRT has been investigated by docking procedure. Sixteen conventional TIBO derivatives with known HIV-1 RT inhibitor activity were selected and their -ring was expanded to eight. The three-dimensional (3D) geometry of the molecules was optimized by AM1 semiempirical method and then interacted with the HIV-1 RT enzyme using Autodock program. Twelve out of sixteen of the new molecules were docked into the enzyme. The resulted free energies of docking indicated that the newly proposed molecules bond to the enzyme with comparable tendency in relative to their corresponding conventional homologous. It was found that three new compounds bind to the receptor stronger than that of their corresponding 7-membered ring derivatives and can be considered as new candidate for synthesis.

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“…The computational details are the same as our previous paper [37]. Molecular modeling is performed on a Pentium IV personal computer (CPU at 2.8 GHz) with Windows XP operating system.…”

Section: Methodsmentioning

confidence: 99%

Section: Designing Of New Inhibitorsmentioning

confidence: 99%

Section: Automated Docking Of the New Derivativesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Docking studies on the effect of β-ring expansion in binding of TIBO derivatives to HIV-1 reverse transcriptase

Hemmateenejad

Tabaei

Namvaran

2007

JICS

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show abstract

“…9,10 The 50% antiviral inhibitory concentration (IC 50 , usually expressed in negative logarithmic units (pIC 50 )) was generally utilized to evaluate the anti-HIV activity for TIBO derivatives. 11,12 Experimental determining approaches for pIC 50 values are often time-consuming and expensive. 13,14 Quantitative structure-activity relationship (QSAR) methodology is therefore a useful alternative approach for determining the pIC 50 for TIBO derivatives.…”

Section: Introductionmentioning

confidence: 99%

A QSAR Model for Predicting the Anti HIV‐1 Activity of TIBO Derivatives Using the Norm Indexes

Yan

et al. 2016

Bulletin Korean Chem Soc

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Structural Information and Drug–Enzyme Interaction of the Non-Nucleoside Reverse Transcriptase Inhibitors Based on Computational Chemistry Approaches

Hannongbua

Topics in Heterocyclic Chemistry

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Computer-aided design of potential anti-HIV-1 non-nucleoside reverse transcriptase inhibitors by contraction of β-ring in TIBO derivatives

Cited by 11 publications

References 51 publications

Docking studies on the effect of β-ring expansion in binding of TIBO derivatives to HIV-1 reverse transcriptase

Docking studies on the effect of β-ring expansion in binding of TIBO derivatives to HIV-1 reverse transcriptase

A QSAR Model for Predicting the Anti HIV‐1 Activity of TIBO Derivatives Using the Norm Indexes

Structural Information and Drug–Enzyme Interaction of the Non-Nucleoside Reverse Transcriptase Inhibitors Based on Computational Chemistry Approaches

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