Molecular docking and 3D-QSAR studies on triazolinone and pyridazinone, non-nucleoside inhibitor of HIV-1 reverse transcriptase

Sivan, Sree Kanth; Manga, Vijjulatha

doi:10.1007/s00894-009-0625-8

Cited by 36 publications

(20 citation statements)

References 10 publications

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“…To obtain reliable results, this process must be performed with every system under study, in order to determine the optimal conditions for each and every molecular recognition process [8]. In this case, the MOE program was able to reintegrate the enalaprilat into the ACE with a deviation of 0.032 Angstroms.…”

Section: Resultsmentioning

confidence: 99%

Docking Studies of Methylthiomorpholin Phenols (LQM300 Series) with Angiotensin-Converting Enzyme (ACE)

Vázquez-Valadez¹,

Abrego²,

Martínez³

et al. 2013

TOMCJ

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A main target in the treatment of hypertension is the angiotensin-converting enzyme (ACE). This enzyme is responsible for producing angiotensin II, a potent vasoconstrictor. Therefore, one of the targets in the treatment of hypertension is to inhibit ACE activity. Hence, this study’s aim is to use computational studies to demonstrate that the proposed heterocyclic compounds have a molecular affinity for ACE and that, furthermore, these heterocyclic compounds are capable of inhibiting ACE activity, thus avoiding the production of the vasopressor Angiotensin II. All this using computer-aided drug design, and studying the systems, with the proposed compounds, through molecular recognition process and compared with the compounds already on the market for hypertension.

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Section: Resultsmentioning

confidence: 99%

Docking Studies of Methylthiomorpholin Phenols (LQM300 Series) with Angiotensin-Converting Enzyme (ACE)

Vázquez-Valadez¹,

Abrego²,

Martínez³

et al. 2013

TOMCJ

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“…We performed a grid search, using the Tripos force field [14] with Gasteiger–Marsili charges [15], on the 4,6-phenyl-1,2-dihydropyridine structure, iterating the bonds ,between 1,2-dihydropyridine and the two phenyl rings on 4&6 positions, in steps of 30°. The most reasonable low energy conformer was chosen from the obtained conformations.…”

Section: Methodsmentioning

confidence: 99%

“…The cross-validated analysis was performed using the leave-one-out (LOO) method in which one compound is removed and its activity is predicted using the model derived from the rest of the dataset. Complementing the results obtained from the leave-one-out cross-validation, the more robust leave-many-out procedure was performed to ensure the reproducibility of q 2 [14]. …”

Section: Methodsmentioning

confidence: 99%

CoMFA and CoMSIA Studies of 1,2-dihydropyridine Derivatives as Anticancer Agents

Salama¹,

Abdelfattah²,

Hany³

et al. 2012

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Taking advantage of our in-house experimental data on 3-cyano-2-imino-1, 2-dihydropyridine and 3-cyano-2-oxo-1,2-dihydropyridine derivatives as inhibitors of the growth of the human HT-29 colon adenocarcinoma tumor cell line, we have established a highly significant CoMFA and CoMSIA models (q2cv =0.70/0.639). The models were investigated to assure their stability and predictivity (r2pred= 0.65/0.61) and successfully applied to design a new potential cell growth inhibitory agent with IC50s in the submicromolar range.

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“…Energy minimization was performed using the Tripos force field with a convergence criterion of 0.005 kcal/(Å·mol) and a maximum of 1000 iterations and Gasteiger-Hückel charges. A non-bonded cutoff distance of 8 Å was used to determine the intramolecular interaction [30]. The VEGFR-2 was prepared using the Protein Preparation tool in the Sybyl-X Biopolymer module.…”

Section: Molecular Modelingmentioning

confidence: 99%

Synthesis and Cytotoxic Evaluation of Novel Symmetrical Taspine Derivatives as Anticancer Agents

Zhang¹,

Zhang²,

Pan³

et al. 2011

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It has been demonstrated that taspine derivatives act as anticancer agents, thus we designed and synthesized a novel class of symmetrical biphenyl derivatives. We evaluated the cytotoxicity and antitumor activity of biphenyls against five human tumor and normal cell lines. The results indicated that the majority of the compounds exhibited anticancer activity equivalent to or greater than the positive control. Compounds (11) and (12) demonstrated the most potent cytotoxic activity with IC₅₀ values between 19.41 µM and 29.27 µM. The potent antiproliferative capabilities of these compounds against ECV304 human transformed endothelial cells indicated that these biphenyls could potentially serve as antiangiogenic agents. We also reviewed the relationship between structure and activity based on the experimental results. Our findings provide a good starting point for further development of symmetrical biphenyl derivatives as potential novel anticancer agents.

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Molecular docking and 3D-QSAR studies on triazolinone and pyridazinone, non-nucleoside inhibitor of HIV-1 reverse transcriptase

Cited by 36 publications

References 10 publications

Docking Studies of Methylthiomorpholin Phenols (LQM300 Series) with Angiotensin-Converting Enzyme (ACE)

Docking Studies of Methylthiomorpholin Phenols (LQM300 Series) with Angiotensin-Converting Enzyme (ACE)

CoMFA and CoMSIA Studies of 1,2-dihydropyridine Derivatives as Anticancer Agents

Synthesis and Cytotoxic Evaluation of Novel Symmetrical Taspine Derivatives as Anticancer Agents

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