QSAR studies of antituberculosis drug using three-dimensional structure descriptors

Tong, Jianbo; Chen, Yang; Liu, Shilin; Xu, Xiangdong

doi:10.1007/s00044-013-0502-y

Cited by 7 publications

(4 citation statements)

References 29 publications

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“…Steric interaction which is described with the Lennard‐Jones equation is defined as the interactions between the dipole and nondipole field or the induced dipole interactions.

E_{p} ((),, S) = \sum_{i = 1}^{n} ε_{pi} ([],, {(\frac{R_{italicpi}^{italic*}}{r_{italicpi}})}^{12} - 2 ∙ {(\frac{R_{italicpi}^{italic*}}{r_{italicpi}})}^{6}) ((),, 1 \leq p \leq 8, 1 \leq i \leq 10)

…”

Section: Principles and Methodsmentioning

confidence: 99%

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Molecular modeling studies of human immunodeficiency virus type 1 protease inhibitors using three‐dimensional quantitative structure‐activity relationship, virtual screening, and docking simulations

Tong

Zhan

Bai

et al. 2016

Journal of Chemometrics

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In this paper, two 3‐dimensional quantitative structure‐activity relationship models for 60 human immunodeficiency virus (HIV)‐1 protease inhibitors were established using random sampling analysis on molecular surface and translocation comparative molecular field vector analysis (Topomer CoMFA). The non–cross‐validation (r2), cross‐validation (q2), correlation coefficient of external validation (Q2ext), and F of 2 models were 0.94, 0.80, 0.79, and 198.84 and 0.94, 0.72, 0.75, and 208.53, respectively. The results indicated that 2 models were reasonable and had good prediction ability. Topomer Search was used to search R groups in the ZINC database, 20 new compounds were designed, and the Topomer CoMFA model was used to predicate the biological activity. The results showed that 18 new compounds were more active than the template molecule. So the Topomer Search is effective in screening and can guide the design of new HIV/AIDS drugs. The mechanism of action was studied by molecular docking, and it showed that the protease inhibitors and Ile50, Asp25, and Arg8 sites of HIV‐1 protease have interactions. These results have provided an insight for the design of new potent inhibitors of HIV‐1 protease.

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“…Steric interaction which is described with the Lennard‐Jones equation is defined as the interactions between the dipole and nondipole field or the induced dipole interactions.

E_{p} ((),, S) = \sum_{i = 1}^{n} ε_{pi} ([],, {(\frac{R_{italicpi}^{italic*}}{r_{italicpi}})}^{12} - 2 ∙ {(\frac{R_{italicpi}^{italic*}}{r_{italicpi}})}^{6}) ((),, 1 \leq p \leq 8, 1 \leq i \leq 10)

…”

Section: Principles and Methodsmentioning

confidence: 99%

“…Steric interaction which is described with the Lennard-Jones equation [20][21][22] is defined as the interactions between the dipole and nondipole field or the induced dipole interactions.…”

Section: Atomic Types and Interactionsmentioning

confidence: 99%

Molecular modeling studies of human immunodeficiency virus type 1 protease inhibitors using three‐dimensional quantitative structure‐activity relationship, virtual screening, and docking simulations

Tong

Zhan

Bai

et al. 2016

Journal of Chemometrics

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“…In Equation (3), S is the solvent-accessible surface area of atom (Supporting information Table 3); a is the hydrophobic constant expressed with ASP (Supporting information Table 4); T is the sign function, indicating the entropy changes resulting from different types of atomic interactions [31][32][33] (Supporting information Table 5).…”

Section: Hydrophobic Interactionmentioning

confidence: 99%

“…The concentrations of the compounds applied in the assay are 1000, 500, 250, 125, 62. 5,32,31,16,8,4, and 2 μmol/l, giving rise to a discrete character of MICs,and pMIC (μmol/l) is used for calculation in this paper (pMIC = À logMIC).…”

Section: Qsar Models For 44 Antitubercular Derivativesmentioning

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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QSAR studies of imidazo[4,5-b]pyridine derivatives as anticancer drugs using RASMS method

2014

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QSAR studies of antituberculosis drug using three-dimensional structure descriptors

Cited by 7 publications

References 29 publications

Molecular modeling studies of human immunodeficiency virus type 1 protease inhibitors using three‐dimensional quantitative structure‐activity relationship, virtual screening, and docking simulations

Molecular modeling studies of human immunodeficiency virus type 1 protease inhibitors using three‐dimensional quantitative structure‐activity relationship, virtual screening, and docking simulations

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

QSAR studies of imidazo[4,5-b]pyridine derivatives as anticancer drugs using RASMS method

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