Molecular Docking Simulation

Publication Title: 
BioFactors (Oxford, England)

The thiazolidinedione (TZDs) class of drugs are very effective for the treatment of type 2 diabetes mellitus (T2DM). But due to the adverse effects of synthetic TZDs, their use is strictly regulated. The therapeutic actions of TZDs are mediated via modulation of peroxisome proliferator-activated receptor gamma (PPAR?). Naturally occurring PPAR? modulators are more desirable as they lack the serious adverse effects caused by TZDs. This has prompted the exploitation of medicinal plants used in traditional medicine, for their potential PPAR? activity.

Author(s): 
Shyni, Gangadharan Leela
Kavitha, Sasidharan
Indu, Sasidharan
Arya, Anil Das
Anusree, Sasidharan Suseela
Vineetha, Vadavanath Prabhakaran
Vandana, Sankar
Sundaresan, Andikannu
Raghu, Kozhiparambil Gopalan
Publication Title: 
Journal of Biomolecular Structure & Dynamics

The emergence of bacterial multidrug resistance is an increasing problem in treatment of infectious diseases. An important cause for the multidrug resistance of bacteria is the expression of multidrug efflux transporters. The multidrug and toxic compound extrusion (MATE) transporters are most recently recognized as unique efflux system for extrusion of antimicrobials and therapeutic drugs due to energy stored in either Na(+) or H(+) electrochemical gradient.

Author(s): 
Kesherwani, Manish
Michael Gromiha, M.
Fukui, Kazuhiko
Velmurugan, Devadasan
Publication Title: 
Scientific Reports

Inhibition of cancer-promoting kinases is an established therapeutic strategy for the treatment of many cancers, although resistance to kinase inhibitors is common. One way to overcome resistance is to target orthogonal cancer-promoting pathways. Bromo and Extra-Terminal (BET) domain proteins, which belong to the family of epigenetic readers, have recently emerged as promising therapeutic targets in multiple cancers.

Author(s): 
Allen, Bryce K.
Mehta, Saurabh
Ember, Stewart W. J.
Schonbrunn, Ernst
Ayad, Nagi
Sch¸rer, Stephan C.
Publication Title: 
British Journal of Pharmacology

BACKGROUND AND PURPOSE: Widespread resistance to antimalarial drugs requires combination therapies with increasing risk of pharmacokinetic drug-drug interactions. Here, we explore the capacity of antimalarial drugs to induce drug metabolism via activation of constitutive androstane receptors (CAR) by ligand binding. EXPERIMENTAL APPROACH: A total of 21 selected antimalarials and 11 major metabolites were screened for binding to CAR isoforms using cellular and in vitro CAR-coactivator interaction assays, combined with in silico molecular docking.

Author(s): 
Burk, O.
Piedade, R.
Ghebreghiorghis, L.
Fait, J. T.
Nussler, A. K.
Gil, J. P.
Windshügel, B.
Schwab, M.
Publication Title: 
Molecules (Basel, Switzerland)

Artemisinin (ART) and its derivatives artesunate (AS), dihydroartemisinin (DHA) are a group of drugs containing a sesquiterpene lactone used to treat malaria. Previously, AS was shown to not have antibacterial activity but to significantly increase the antibacterial activities of ?-lactam antibiotics against E. coli. Herein, molecular docking experiments showed that ART, AS and DHA could dock into AcrB very well, especially DHA and AS; both DHA and AS had the same docking pose.

Author(s): 
Wu, Chong
Liu, Jian
Pan, Xichun
Xian, Wenying
Li, Bin
Peng, Wei
Wang, Jingfang
Yang, Dacheng
Zhou, Hong
Publication Title: 
Phytotherapy research: PTR

Panaxadiol (PD) is a purified sapogenin of ginseng saponins, which exhibits anticancer activity. Epigallocatechin gallate (EGCG), a major catechin in green tea, is a strong botanical antioxidant. In this study, we investigated the possible synergistic anticancer effects of PD and EGCG on human colorectal cancer cells and explored the potential role of apoptosis in the synergistic activities. Effects of selected compounds on HCT-116 and SW-480 human colorectal cancer cells were evaluated by a modified trichrome stain cell proliferation analysis.

Author(s): 
Du, Guang-Jian
Wang, Chong-Zhi
Qi, Lian-Wen
Zhang, Zhi-Yu
Calway, Tyler
He, Tong-Chuan
Du, Wei
Yuan, Chun-Su
Publication Title: 
PloS One

BACKGROUND: HIV protease inhibitor (PI)-induced inflammatory response in macrophages is a major risk factor for cardiovascular diseases. We have previously reported that berberine (BBR), a traditional herbal medicine, prevents HIV PI-induced inflammatory response through inhibiting endoplasmic reticulum (ER) stress in macrophages. We also found that HIV PIs significantly increased the intracellular concentrations of BBR in macrophages. However, the underlying mechanisms of HIV PI-induced BBR accumulation are unknown.

Author(s): 
Zha, Weibin
Wang, Guangji
Xu, Weiren
Liu, Xuyuan
Wang, Yun
Zha, Beth S.
Shi, Jian
Zhao, Qijin
Gerk, Phillip M.
Studer, Elaine
Hylemon, Phillip B.
Pandak, William M.
Zhou, Huiping
Publication Title: 
Anti-Cancer Drugs

Botanically derived natural products have recently become an attractive source of new chemotherapeutic agents. To explore active anticolorectal cancer compounds, we carried out phytochemical studies on Alkanna tinctoria and isolated eight quinone compounds. Using different spectral methods, compounds were identified as alkannin (1), acetylalkannin (2), angelylalkannin (3), 5-methoxyangenylalkannin (4), dimethylacryl alkannin (5), arnebifuranone (6), alkanfuranol (7), and alkandiol (8). Compounds 4, 7, and 8 are novel compounds.

Author(s): 
Tung, Nguyen Huu
Du, Guang-Jian
Yuan, Chun-Su
Shoyama, Yukihiro
Wang, Chong-Zhi
Publication Title: 
Molecules (Basel, Switzerland)

The roots of Euphorbia kansui are considered an important traditional folk medicine. In this study the ethanol extracts of E. kansui were investigated. A new tetracyclic triterpenoid, euphane-3b,20-dihydroxy-24-ene, in addition to five known triterpenoids with euphane skeletons were isolated. Their structures were elucidated on the basis of physical and spectral techniques (1D-, 2D-NMR and MS, respectively).

Author(s): 
Guo, Jie
Zhou, Li-Yan
He, Hong-Ping
Leng, Ying
Yang, Zhen
Hao, Xiao-Jiang
Publication Title: 
Molecules (Basel, Switzerland)

Inonotus obliquus is a medicinal mushroom used in Russian and Eastern European folk medicine for the treatment of gastrointestinal cancer, cardiovascular disease and diabetes. Previous studies in our laboratory have demonstrated that the mycelium powders of I. obliquus possess significant antihyperglycemic effects in a mouse model of diabetic disease induced by alloxan. However, the active ingredients of mycelium powders responsible for the diabetes activity have not been identified. This study aims to identify the active ingredients of I.

Author(s): 
Geng, Yan
Lu, Zhen-Ming
Huang, Wei
Xu, Hong-Yu
Shi, Jin-Song
Xu, Zheng-Hong

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