Results 91 to 100 of about 2,447,781 (239)

Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes

, 2018
Ensemble methods are gaining more importance in structure-based approaches as single protein-ligand complexes strongly influence the outcomes of virtual screening.
Kumar, Sivakumar Prasanth
core   +1 more source

Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

BMC Bioinformatics, 2011
Background Renin has become an attractive target in controlling hypertension because of the high specificity towards its only substrate, angiotensinogen.
John Shalini, Thangapandian Sundarapandian, Arooj Mahreen, Hong Jong, Kim Kwang, Lee Keun   +5 more
doaj   +1 more source

Combined Pharmacophore Modeling, 3D-QSAR, Homology Modeling and Docking Studies on CYP11B1 Inhibitors

Molecules, 2015
The mitochondrial cytochrome P450 enzymes inhibitor steroid 11β-hydroxylase (CYP11B1) can decrease the production of cortisol. Therefore, these inhibitors have an effect in the treatment of Cushing’s syndrome.
Rui Yu, Juan Wang, Rui Wang, Yong Lin, Yong Hu, Yuanqiang Wang, Mao Shu, Zhihua Lin   +7 more
doaj   +1 more source

Pharmacophore-Based Virtual Screening for Identification of Negative Modulators of GLI1 as Potential Anticancer Agents

, 2020
Starting from known GLI1 inhibitors, a pharmacophore-based virtual screening approach was applied to databases of commercially available compounds with the aim of identifying new GLI1 modulators.
Giuseppe Giannini (120417), Elena Petricci (1663684), Roberta Santini (8689704), Fabrizio Manetti (103405), Barbara Stecca (26394), Maurizio Taddei (1444585), Luisa Maresca (5768000)   +6 more
core   +1 more source

PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling [PDF]

, 2023
As the size of accessible compound libraries expands to over 10 billion, the need for more efficient structure-based virtual screening methods is emerging. Different pre-screening methods have been developed for rapid screening, but there is still a lack
Kim, Woo Youn, Seo, Seonghwan
core  

Use of Clotrimazole in Finfish Aquaculture: Mechanistic Insights, Limitations, and Future Directions for Antifungal Therapy

Animal Research and One Health, EarlyView.
This review critically evaluates clotrimazole as a potential antifungal for finfish aquaculture, highlighting strong mechanistic and in vitro efficacy against aquatic mycoses alongside major gaps in in vivo evidence, toxicokinetics, residue safety, and environmental risk, outlining priorities for responsible therapeutic development and regulatory ...
Arya Sen, Debashri Mondal, Thangapalam Jawahar Abraham   +2 more
wiley   +1 more source

The Search for Cyclooxygenase-2 (COX-2) Inhibitors for the Treatment of Inflammation Disease: An in-silico Study

Journal of Multidisciplinary Healthcare, 2022
Ruslin Ruslin,1 Yamin Yamin,1 Henny Kasmawati,1 Samuel Mangrura,2 Laode Kadidae,2 Armid Alroem,2 Muhammad Arba1 1Faculty of Pharmacy, Universitas Halu Oleo, Kendari, 93232, Indonesia; 2Department of Chemistry, Faculty of Mathematics and Natural; Sciences,
Ruslin R, Yamin Y, Kasmawati H, Mangrura S, Kadidae L, Alroem A, Arba M   +6 more
doaj  

Comprehensive Characterization of Acer truncatum Leaf Extract: Identification of Systemic Metabolites and Effects on Performance, Antioxidant Status, and Intestinal Microbiota in Laying Hens

Animal Research and One Health, EarlyView.
Dietary A. truncatum leaf extract is absorbed and improves laying performance in aged hens by enhancing systemic antioxidant capacity and modulating the gut microbiota. ABSTRACT The demand for natural feed additives is considerably increasing in the antibiotic‐free feed era.
Kailong Qin, Jiantao Yang, Minglu Gao, Xiaozhao Tao, Xin Yang, Yanli Liu, Xiaojun Yang   +6 more
wiley   +1 more source

Pharmacophore-based approach for the identification of prospective UDP-2,3-diacylglucosamine hydrolase (LpxH) inhibitor from natural product database against Salmonella Typhi

Chemical Physics Impact
Antibiotics are essential for the treatment of typhoid fever, which is caused by Salmonella Typhi. The global increase of antibiotic resistance in S. Typhi is a significant public health threat.
Divyapriya Karthikeyan, Sanjit Kumar, NS Jayaprakash   +2 more
doaj   +1 more source

The Korea Chemical Bank: Over 25 years of national chemical infrastructure alongside KRICT's 50‐year journey

Bulletin of the Korean Chemical Society, EarlyView.
This graphic abstract illustrates the role of the Korea Chemical Bank (KCB) as a central national hub that integrates government R&D, academic compound deposits, and industrial drug discovery throughout the latter half of KRICT's 50‐year history. Abstract Since its establishment in 2000 under the Korea Research Institute of Chemical Technology (KRICT),
Seul‐Gee Hwang, Su‐Min Kang, Soon Hee Hwang, Yuri Lee, Suyoun Lee, Ho‐Jin Kwon, Sunjong Yu, Soo Hee Kim, Eun Suk An, Sun Ho Kim, Sun Woo Kim, Hyeon Kyu Lee, Min Sung Kim, Seung Yeon Lee, Mali Prakash, Jaehyeon Park, Gehyeong Lee, Yuno Lee, Nam‐Chul Cho   +18 more
wiley   +1 more source