Results 91 to 100 of about 41,275 (293)

3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein

Journal of Enzyme Inhibition and Medicinal Chemistry, 2017
A 3D-QSAR modeling was performed on a series of diarylpyrazole-benzenesulfonamide derivatives acting as inhibitors of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1).
Yeganeh Entezari Heravi, Hassan Sereshti, Ali Akbar Saboury, Jahan Ghasemi, Marzieh Amirmostofian, Claudiu T. Supuran   +5 more
doaj   +1 more source

Pharmacophore Discovery - Lessons Learned [PDF]

Frontiers in Medicinal Chemistry - Online, 2003
Pharmacophore discovery is one of the major elements of molecular modeling in the absence of X-ray structural data. While pharmacophores initially made their debut as a means for lead discovery, more recent refinements have brought them into the domain of lead optimization, e.g. as a means to define the molecular alignment in 3D-QSAR.
openaire   +2 more sources

Pharmacophore-Based Machine Learning Model To Predict Ligand Selectivity for E3 Ligase Binders

E3 ligases are enzymes that play a critical role in ubiquitin-mediated protein degradation and are involved in various cellular processes. Pharmacophore analysis is a useful approach for predicting E3 ligase binding selectivity, which involves ...
Philip Gribbon (2918297), Reagon Karki (7491596), Yojana Gadiya (12153037), Andrea Zaliani (10292722)   +3 more
core   +1 more source

3D Pharmacophore Modeling Techniques in Computer-Aided Molecular Design Using LigandScout

, 2017
This chapter reviews theory related to pharmacophore models and guide the user through six essential workflows using LigandScout: structure‐based pharmacophore modeling, ligand‐based pharmacophore modeling, creating shared‐feature pharmacophore models ...
Poli, Giulio, Thierry Langer, Bryant, Sharon D., Gökhan Ibis, Thomas Seidel, Seidel, Thomas, Sharon D. Bryant, Ibis, Gökhan, Giulio Poli, Langer, Thierry   +9 more
core   +1 more source

Activation of Metal Complexes With Ultrasound Waves for Targeted Anticancer Therapy

Angewandte Chemie International Edition, EarlyView.
Ultrasound enables non‐invasive activation of metal‐based therapeutics deep within tumors. Acoustic cavitation can drive sonodynamic reactive oxygen species generation or mechanochemical metal–ligand bond dissociation, enabling controlled release of bioactive payloads.
Félix Grosjean, Nicolás Montesdeoca, Gilles Berger, Johannes Karges   +3 more
wiley   +1 more source

In Silico Comparison of Bioactive Compounds Characterized from Azadirachta indica with an FDA-Approved Drug against Schistosomal Agents: New Insight into Schistosomiasis Treatment

Molecules
The burden of human schistosomiasis, a known but neglected tropical disease in Sub-Saharan Africa, has been worrisome in recent years. It is becoming increasingly difficult to tackle schistosomiasis with praziquantel, a drug known to be effective against
Babatunji Emmanuel Oyinloye, David Ezekiel Shamaki, Emmanuel Ayodeji Agbebi, Sunday Amos Onikanni, Chukwudi Sunday Ubah, Raphael Taiwo Aruleba, Tran Nhat Phong Dao, Olutunmise Victoria Owolabi, Olajumoke Tolulope Idowu, Makhosazana Siduduzile Mathenjwa-Goqo, Deborah Tolulope Esan, Basiru Olaitan Ajiboye, Olaposi Idowu Omotuyi   +12 more
doaj   +1 more source

Pharmacophore-guided fragment-based design of novel mammalian target of rapamycin inhibitors: extra precision docking, fingerprint-based 2D and atom-based 3D-QSAR modelling

, 2020
Rapamycin and their derivatives known as rapalogs were the first-generation mTOR inhibitors which interacted with mTORC1 but not with the mTORC2 protein.
Ekta Rathi (8428992), Suvarna G. Kini (8428995), Avinash Kumar (368828), Paridhi Agarwal (598605), Sudhanshu Rai (8428989)   +4 more
core   +1 more source

Pharmacophore-Oriented Discovery of Novel 1,2,3-Benzotriazine-4-one Derivatives as Potent 4‑Hydroxyphenylpyruvate Dioxygenase Inhibitors

, 2022
4-Hydroxyphenylpyruvate dioxygenase (HPPD) is a functional protein existing in almost all aerobic organisms. In the field of agricultural chemicals, HPPD is acknowledged to be one of the crucial targets for herbicides at present due to its unique bio ...
Qiong Chen (327492), Ren-Yu Qu (2828444), Wei Wu (27708), Guang-Yi Huang (12650148), Wen-Chao Yang (1393606), Guang-Fu Yang (364659), Yao-Chao Yan (9015164), Hong-Yan Lin (1402138)   +7 more
core   +1 more source

Deprotective Alkylation: A Platform for Alcohol‐to‐Amine Interconversion Using Nonafluoromesitylenesulfonamides

Angewandte Chemie International Edition, EarlyView.
The straightforward conversion of alcohols to tertiary or secondary amines employing Nms‐amides in a single operation is described. The transformation features broad functional group tolerance and high stereospecificity, underscoring its utility in the synthesis of isotope‐labeled pharmaceuticals.
Jakub Brześkiewicz, Kunj Kapur, Boris Maryasin, Nuno Maulide   +3 more
wiley   +1 more source

pharmacophore

Citation: 'pharmacophore' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11485 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire   +1 more source