Results 51 to 60 of about 2,447,781 (239)

Beyond Nature's Blueprint: Macrocyclic Peptides Containing Unnatural Amino Acids in Therapeutic Development

Angewandte Chemie, EarlyView.
Strategic incorporation of unnatural amino acids transforms macrocyclic peptides into drug‐like molecules capable of engaging challenging targets. These building blocks enhance stability, permeability, and bioavailability, accelerating the development of next‐generation peptide therapeutics.
Krishna K. Sharma, Komal Sharma, Anku Sharma, Kamya Rao, Rahul Jain, Brett VanVeller   +5 more
wiley   +2 more sources

The Inhibitors of CDK4/6 from a Library of Marine Compound Database: A Pharmacophore, ADMET, Molecular Docking and Molecular Dynamics Study

Marine Drugs, 2022
Background: CDK4/6 (Cyclin-dependent kinases 4/6) are the key promoters of cell cycle transition from G1 phase to S phase. Thus, selective inhibition of CDK4/6 is a promising cancer treatment.
Lianxiang Luo, Qu Wang, Yinglin Liao
doaj   +1 more source

Dual Nickel/Photoredox‐Catalyzed Regio‐ and Enantioselective Alkenylation of Epoxides

Advanced Science, EarlyView.
Ni/photoredox‐catalyzed stereoconvergent cross‐electrophile coupling of racemic epoxides with alkenyl bromides is described, affording β‐alkenyl products with up to 95% ee, excellent E‐selectivity, and complete regiocontrol. These versatile intermediates enable diverse chiral synthons; mechanistic studies suggest a halide ring‐opening followed by ...
Hongyan Lan, Shengzhou Jin, Zhao‐Dong Xu, Guigen Li, Dingyi Wang   +4 more
wiley   +1 more source

A de‐novo Approach Towards Divergent [3+2π/σ] Photocycloadditions of Nitrones via Assembly‐Controlled Kinetic Electron Transfer Gating

Angewandte Chemie, EarlyView.
A metal‐free photocatalytic platform converts nitrones into 4‐isoxazolines and oxa–aza–bicycloheptanes through divergent [3+2π/σ] cycloadditions. Assembly‐controlled kinetic electron transfer gating dictates substrate activation, enabling selective reactivity beyond thermodynamic expectations.
Nayan Saha, Rajesh Kancherla, Jorge Escorihuela, Shana Chandran, Mrinal K. Bera, Magnus Rueping, Burkhard König   +6 more
wiley   +2 more sources

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations

, 2017
We present a new approach that incorporates flexibility based on extensive MD simulations of protein-ligand complexes into structure-based pharmacophore modeling and virtual screening.
Wieder, M, Marcus Wieder, Ugo Perricone, Thierry Langer, Thomas Seidel, Anna Maria Almerico, Garon, A, Boresch, S, Arthur Garon, Seidel, T, Langer, T., ALMERICO, Anna Maria, Perricone, Ugo, Stefan Boresch   +13 more
core   +2 more sources

Virtual screening of Indonesian herbal compounds as COVID-19 supportive therapy: machine learning and pharmacophore modeling approaches

BMC Complementary Medicine and Therapies, 2022
Background The number of COVID-19 cases continues to grow in Indonesia. This phenomenon motivates researchers to find alternative drugs that function for prevention or treatment.
Linda Erlina, Rafika Indah Paramita, Wisnu Ananta Kusuma, Fadilah Fadilah, Aryo Tedjo, Irandi Putra Pratomo, Nabila Sekar Ramadhanti, Ahmad Kamal Nasution, Fadhlal Khaliq Surado, Aries Fitriawan, Khaerunissa Anbar Istiadi, Arry Yanuar   +11 more
doaj   +1 more source

Identification of BACE-1 Inhibitors against Alzheimer’s Disease through E-Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation Studies: An Insilco Approach

Life, 2023
Alzheimer is a severe memory and cognitive impairment neurodegenerative disease that is the most common cause of dementia worldwide and characterized by the pathological accumulation of tau protein and amyloid-beta peptides.
Kumarappan Chidambaram
doaj   +1 more source

A Unified Hierarchical Multiscale Fusion Framework for Drug–Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery

Advanced Science, EarlyView.
A multimodal fusion framework integrating sequence, atomic, and fragment representations captures drug–target interactions across multiple scales. The model delivers strong predictive performance and enables efficient virtual screening. Applied to hematopoietic progenitor kinase 1 (HPK1), it identifies structurally diverse inhibitors with nanomolar ...
Shuo Liu, Xiang Zhang, Haixia Feng, Yuquan Li, Xiaoqing Gong, Yong Liang, Xiaojun Yao, Huanxiang Liu   +7 more
wiley   +1 more source

Beyond Simple Mimicry: Next‐Generation Geometric Architectures and Future Paradigms in Small‐Molecule and Macrocyclic Peptidomimetics

Angewandte Chemie, EarlyView.
Peptide‐to‐Small Molecule Paradigm: Peptidomimetics have evolved from simple mimicry toward drug‐like scaffolds supported by increasing clinical successes. This Perspective highlights the geometric design principles—linear repetition, convergent fusion, and cyclization—defining the next‐generation peptidomimetic architectures capable of targeting ...
Jesang Lee, Sumin Son, Jeong Yeon Yoo, Ji Hyae Lee, Meehyun Chun, Seung Bum Park   +5 more
wiley   +2 more sources

Pharmacophore modeling for anti-Chagas drug design using the fragment molecular orbital method. [PDF]

PLoS ONE, 2015
Chagas disease, caused by the parasite Trypanosoma cruzi, is a neglected tropical disease that causes severe human health problems. To develop a new chemotherapeutic agent for the treatment of Chagas disease, we predicted a pharmacophore model for T ...
Ryunosuke Yoshino, Nobuaki Yasuo, Daniel Ken Inaoka, Yohsuke Hagiwara, Kazuki Ohno, Masaya Orita, Masayuki Inoue, Tomoo Shiba, Shigeharu Harada, Teruki Honma, Emmanuel Oluwadare Balogun, Josmar Rodrigues da Rocha, Carlos Alberto Montanari, Kiyoshi Kita, Masakazu Sekijima   +14 more
doaj   +1 more source