نتایج جستجو برای: qsar molecular docking

تعداد نتایج: 645530  

2012
Abhishek Chowdhury Shantanu Sen Pradip Dey Pankaj Chetia Anupam Das Talukdar Amitabha Bhattacharjee Manabendra Dutta Choudhury

The advent of Multi Drug Resistant (MDR) strain of Mycobacterium tuberculosis (TB) necessitated search for new drug targets for the bacterium. It is reported that 3.3% of all new tuberculosis cases had multidrug resistance (MDR-TB) in 2009 and each year, about 0.44 million MDR-TB cases are estimated to emerge and 0.15 million people with MDR-TB die. Keeping such an alarming situation under cons...

Journal: :Indian Journal of Pharmaceutical Education and Research 2023

Abstract: Objectives: Cancer is among four major Non-Communicable Diseases (NCD). Based on the World Health Organization (WHO), it biggest cause of mortality globally, claiming about 10 million lives in recent years. Tankyrases a poly polymerase (ADP-ribose) family enzyme, inhibiting its enzymatic processes plays crucial part cancer etiology. Materials and Methods: The Algorithm Kennard-Stone w...

Journal: :Molecules 2016
Haiyan Qian Jiongjiong Chen Youlu Pan Jianzhong Chen

11β-Hydroxysteroid dehydrogenase type 1 (11β-HSD1) is a potential target for the treatment of numerous human disorders, such as diabetes, obesity, and metabolic syndrome. In this work, molecular modeling studies combining molecular docking, 3D-QSAR, MESP, MD simulations and free energy calculations were performed on pyridine amides and 1,2,4-triazolopyridines as 11β-HSD1 inhibitors to explore s...

2012
Guanhong Xu Yanyan Chu Nan Jiang Jing Yang Fei Li

Androgen receptor antagonists have been proved to be effective anti-prostate cancer agents. 3D-QSAR and Molecular docking methods were performed on curcumin derivatives as androgen receptor antagonists. The bioactive conformation was explored by docking the potent compound 29 into the binding site of AR. The constructed Comparative Molecular Field Analysis (CoMFA) and Comparative Similarity Ind...

Journal: :Journal of computational chemistry 2009
Jagdish Chandra Patra Onkar Singh

In this article, in the first part, we propose an artificial neural network-based intelligent technique to determine the quantitative structure-activity relationship (QSAR) among known aldose reductase inhibitors (ARIs) for diabetes mellitus using two molecular descriptors, i.e., the electronegativity and molar volume of functional groups present in the main ARI lead structure. We have shown th...

2017
Usman Abdulfatai Adamu Uzairu Sani Uba

Quantitative structure-activity relationship and molecular docking studies were carried out on a series of quinazolinonyl analogues as anticonvulsant inhibitors. Density Functional Theory (DFT) quantum chemical calculation method was used to find the optimized geometry of the anticonvulsants inhibitors. Four types of molecular descriptors were used to derive a quantitative relation between anti...

2017
Manman Zhao Lin Wang Linfeng Zheng Mengying Zhang Chun Qiu Yuhui Zhang Dongshu Du Bing Niu

Epidermal growth factor receptor (EGFR) is an important target for cancer therapy. In this study, EGFR inhibitors were investigated to build a two-dimensional quantitative structure-activity relationship (2D-QSAR) model and a three-dimensional quantitative structure-activity relationship (3D-QSAR) model. In the 2D-QSAR model, the support vector machine (SVM) classifier combined with the feature...

2018
Isnatin Miladiyah Jumina Jumina Sofia Mubarika Haryana Mustofa Mustofa

Background Xanthone derivatives have a wide range of pharmacological activities, such as those involving antibacterial, antiviral, antimalarial, anthelmintic, anti-inflammatory, antiprotozoal, and anticancer properties. Among these, we investigated the anticancer properties of xanthone. This research aimed to analyze the biological activity of ten novel xanthone derivatives, to investigate the ...

Journal: :Molecules 2012
Zhongsheng Yi Aiqian Zhang

A large number of descriptors were employed to characterize the molecular structure of 53 natural, synthetic, and environmental chemicals which are suspected of disrupting endocrine functions by mimicking or antagonizing natural hormones and may thus pose a serious threat to the health of humans and wildlife. In this work, a robust quantitative structure-activity relationship (QSAR) model with ...

Journal: :ScienceRise 2021

The aim. aim of the study was to reveal QSAR and ascertain possible mechanism action via docking in row tricyclic quinoline derivatives with diuretic activity.
 Materials methods. Pyrrolo- pyridoquinolinecarboxamides proven activity were involved study. Molecular descriptors calculated using HyperChem GRAGON software, models built BuildQSAR software. For receptor-oriented flexible docking,...

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