Results 101 to 110 of about 13,822,676 (240)

Pharmacophore-based identification and molecular docking of CCR5 inhibitors: insights from dynamic simulations

The chemokine receptor type 5 (CCR5) plays a crucial role in HIV-1 entry into host cells, making it a key therapeutic target. This study aimed to identify novel CCR5 inhibitors through pharmacophore-guided virtual screening and molecular dynamics (MD ...
Angadi Sathish Kumar (24374720), Estari Mamidala (23047935)   +1 more
core   +1 more source

Pharmacophore Mapping.

, 2013
(A) Mapping of the most active compound 1 on the best pharmacophore model, Hypo1. (B) Mapping of the least active compound 28 on the best pharmacophore model, Hypo1.
Fenggong Dong (495123), Weidong Gao (428403), Jingyi Qin (495126), Jiadan Qiu (495127), Miaomiao Niu (296667), Yueqing Gu (495129), Kangbo Liu (495128), Guissi Fida (495125), Shi Tang (495124)   +8 more
core   +1 more source

Molecular Dynamics-Derived Pharmacophore Model Explaining the Nonselective Aspect of K_V10.1 Pore Blockers. [PDF]

Int J Mol Sci, 2021
Toplak Ž, Merzel F, Pardo LA, Peterlin Mašič L, Tomašič T.   +4 more
europepmc   +1 more source

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

Molecular Mechanisms of Ligusticum Wallichii and Its Components in Attenuating Acute Cerebral Vasospasm

World Journal of Traditional Chinese Medicine
Objective: Acute cerebral vasospasm (aCVS) is a severe complication commonly occurring after subarachnoid hemorrhage, leading to significant morbidity and mortality despite current therapeutic interventions.
Bo-Wen Wu, Pei-Yu Yan, Mi-Shan Wu
doaj   +1 more source

In Silico Evaluation of Alpha Mangostin and its Derivatives as a potential Anti-Cancer Agents [PDF]

BIO Web of Conferences
Alpha-Mangostin, a natural xanthone from Garcinia mangostana, and its structurally optimized derivatives were evaluated as anticancer agents targeting estrogen receptor proteins linked to breast cancer: Estrogen Receptor Alpha(3ERT), Estrogen Receptor ...
V Harini Rakshitha, P Maheshwari, P Yamini Devi, Prabhu Puniethaa   +3 more
doaj   +1 more source

Repositioning of Quinazolinedione-Based Compounds on Soluble Epoxide Hydrolase (sEH) through 3D Structure-Based Pharmacophore Model-Driven Investigation. [PDF]

Molecules, 2022
Gazzillo E, Terracciano S, Ruggiero D, Potenza M, Chini MG, Lauro G, Fischer K, Hofstetter RK, Giordano A, Werz O, Bruno I, Bifulco G.   +11 more
europepmc   +1 more source

3D Pharmacophore Model-Assisted Discovery of Novel CDC7 Inhibitors

, 2016
A ligand-based 3D pharmacophore model for serine/threonine kinase CDC7 inhibition was created and successfully applied in the discovery of novel 2-(heteroaryl)-6,7-dihydrothieno[3,2-c]pyridin-4(5H)-ones.
Mika Lindvall (1612546), Asha Yabannavar (2160730), Cynthia M. Shafer (1534006), Song Lin (329801), Annette Walter (2160742), Maureen McKenna (1534015), Thomas G. Gesner (2160733), Kent Wong (2160739), Christopher McBride (2160736)   +8 more
core   +1 more source

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

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