Results 61 to 70 of about 26,166,385 (205)

Integration of the Butina algorithm and ensemble learning strategies for the advancement of a pharmacophore ligand-based model: an in silico investigation of apelin agonists

Frontiers in Chemistry
Introduction: 3D pharmacophore models describe the ligand’s chemical interactions in their bioactive conformation. They offer a simple but sophisticated approach to decipher the chemically encoded ligand information, making them a valuable tool in drug ...
Xuan-Truc Dinh Tran, Tieu-Long Phan, Tieu-Long Phan, Van-Thinh To, Ngoc-Vi Nguyen Tran, Nhu-Ngoc Song Nguyen, Dong-Nghi Hoang Nguyen, Ngoc-Tam Nguyen Tran, Tuyen Ngoc Truong   +8 more
doaj   +1 more source

Boronic Acid Inhibitors of β‐Lactamases: A Promising Strategy Against Antimicrobial Resistance

Medicinal Research Reviews, EarlyView.
ABSTRACT The rise of antimicrobial resistance (AMR) poses a critical threat to global health, mostly due to the proliferation of β‐lactamases, a class of enzymes responsible for the inactivation of β‐lactam antibiotics. Among the most promising strategies to restore β‐lactam efficacy is the use of β‐lactamase inhibitors (BLIs), with boronic acid ...
Nicolò Santi, Federico Corsini, Robert A. Bonomo, Emilia Caselli, Fabio Prati   +4 more
wiley   +1 more source

3D-Pharma, A Ligand-based Virtual Screening tool using 3D Pharmacophore Fingerprints [PDF]

In this work, we introduced 3D-Pharma, a new Ligand-Based Virtual Screening method that uses fingerprints of pharmacophore triplets at atomic resolutions to build very simple and predictive models. Within 3D-Pharma the molecules are described by multiple
Julio CD, LOPES, Bernardo F, Domingues, Andrelly, Martins-José   +2 more
core   +1 more source

The virtual screening for potential allosteric inhibitors targeting PIF-pocket of MAST protein kinases

Фактори експериментальної еволюції організмів
Aim. The objective of current study was the virtual screening for potential allosteric inhibitors of MAST protein kinases, as well as revision of their isotype-specific potential. Methods. Literature and database search.
A. O. Steshenko, S. P. Ozheredov, S. I. Spivak, Ya. B. Blume, P. A. Karpov   +4 more
doaj   +1 more source

Design of dual ligands using excessive pharmacophore query alignment : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany, 6 - 8 November 2011 [PDF]

, 2012
Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs.
Achenbach Janosch, Klingler Franca-Maria, Daniel Moser, Franca-Maria Klingler, Ewgenij Proschak, Proschak, Ewgenij, Buscató, Estel la, Janosch Achenbach, Joanna Wisniewska, Wisniewska, Joanna Marta, la Buscató Estel, Achenbach, Janosch, Hahn, Steffen, Hofmann Bettina, Estel la Buscató, Steffen Hahn, Steinhilber Dieter, Proschak Ewgenij, Hahn Steffen, Dieter Steinhilber, Moser Daniel, Bettina Hofmann, Klingler, Franca-Maria, Hofmann, Bettina, Wisniewska Joanna, Moser, Daniel, Steinhilber, Dieter   +26 more
core   +1 more source

Design, synthesis and activity evaluation of tetrahydroisoquinoline‐based programmed cell death ligand 1 inhibitors

Smart Molecules, EarlyView.
Based on a 3D‐quantitative structure‐activity relationship pharmacophore model, structural optimization of Y6 yielded Y7f. Mechanistic studies revealed that Y7f acted as a programmed death receptor 1/programmed cell death ligand 1 (PD‐L1) interaction inhibitor by inducing PD‐L1 dimerization. Y7f restored T‐cell function.
Menglin Yu, Sen Cai, Yanyan Pan, Heshuang Wang, Fengwu Zhang, Aiyu Ma, Shixuan Lv, Xiuhan Guo, Shisheng Wang, Qiling Song, Chunyan Ma, Shuai Wang, Li Zhang, Jian Wang, Qingwei Meng, Yueqing Li   +15 more
wiley   +1 more source

Artificial intelligence empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 more
wiley   +1 more source

Pharmacophore Based Virtual Screening Approach to Identify Selective PDE4B Inhibitors.

Iranian journal of pharmaceutical research : IJPR, 2017
Phosphodiesterase 4 (PDE4) has been established as a promising target in asthma and chronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known to reduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. This makes the development of PDE4B subtype selective inhibitors a desirable research goal.
Gaurav, Anand, Gautam, Vertika
openaire   +2 more sources

Natural product‐derived TRPM7 channel inhibitors in neurological injury: Mechanisms, pharmacological potential and translational challenges

British Journal of Pharmacology, EarlyView.
Disruption of intracellular ionic homeostasis is a convergent pathological feature across diverse neurological injuries and disorders, including ischaemic and haemorrhagic stroke, hypoxic–ischaemic brain injury, traumatic brain injury, epilepsy and brain tumour.
Xinyang Zhang, Hio Lam Ho, F. David Horgen, Andrea Fleig, Zhong‐Ping Feng, Hong‐Shuo Sun   +5 more
wiley   +1 more source

Benign by design: A paradigm shift in cosmetic ingredient development

International Journal of Cosmetic Science, EarlyView.
Benign by design strategies enable the creation of biodegradable cosmetic ingredients, reducing environmental persistence while maintaining the intended biological activity. This work compiles design rules and tools to guide the development of more sustainable molecules for the cosmetics industry.
Sandra Mota, Klaus Kümmerer, Isabel Martins de Almeida, Emília Sousa   +3 more
wiley   +1 more source