Results 71 to 80 of about 7,414 (156)

QSAR analysis of immune recognition for triazine herbicides based on immunoassay data for polyclonal and monoclonal antibodies.

PLoS ONE, 2019
A common task in the immunodetection of structurally close compounds is to analyze the selectivity of immune recognition; it is required to understand the regularities of immune recognition and to elucidate the basic structural elements which provide it.
Andrey A Buglak, Anatoly V Zherdev, Hong-Tao Lei, Boris B Dzantiev   +3 more
doaj   +1 more source

MO-NanoDatabase: A metal-oxide nanostructured compound dataset composed of a huge number of metal-oxide nanocompounds, their global properties and 3D-structureGithub

Data in Brief
This paper presents the first important recompilation of metal-oxide nanocompounds, which is composed of three main parts: the first one includes several global properties of the nanocompounds whereas the second one includes their 3D structure ...
Francesc Serratosa, Natàlia Segura-Alabart   +1 more
doaj   +1 more source

Quantitative structure-activity relationship and ADME prediction studies on series of spirooxindoles derivatives for anti-cancer activity against colon cancer cell line HCT-116

Heliyon
Forty-one derivatives of spirooxindoles, active against HCT-116 colon cancer cells, underwent pharmacophore-based 3D-QSAR analysis to understand their correlation with anti-cancer activity. The study identified a seven-point pharmacophore model (ADHHRRR1)
Sukhmeet Kaur, Jasneet Kaur, Bilal Ahmad Zarger, Nasarul Islam, Nazirah Mir   +4 more
doaj   +1 more source

Integrated molecular medicine approaches in inflammation: pharmacoinformatic modelling, virtual screening, 3D-QSAR and free energy landscape analysis of dronedarone derivatives for targeting NLRP3 inflammasome

Discover Applied Sciences
Chronic inflammatory diseases are the most significant cause of death in the world. NLRP3 is an attractive target for the design of anti-inflammatory agents.
Trupti Sameer Chitre, Aniket Limbaji Bhatambrekar, Somdatta Yashwant Chaudhari, Kalyani Dhirendra Asgaonkar, Purvaj Vijay Hirode, Vijey Aanandhi Muthukumar, Kathiravan Muthukumaradoss, Priya Deivasigamani, Venkatesan Saravanan   +8 more
doaj   +1 more source

Electrostatic Interaction Force–Based Features Using PointNet Framework in Predicting RSK2 Inhibitor Bioactivity

Journal of Chemistry
Ribosomal S6 kinase 2 (RSK2) is a key mediator of cellular signal transduction. Given its well-established roles in regulating cell proliferation, transformation, cell cycle progression, and apoptosis, RSK2 has become an important therapeutic target in ...
Tian Zhao, Rong-Ling Gu, Shijie Du, Lu Xu   +3 more
doaj   +1 more source

Interaction mechanism of okra (Abelmoschus esculentus L.) seed protein and flavonoids: Fluorescent and 3D-QSAR studies. [PDF]

Food Chem X, 2023
He C, Bai L, Liu D, Liu B.
europepmc   +1 more source

3D QSAR study on substituted 1, 2, 4 triazole derivatives as anticancer agents by kNN MFA approach. [PDF]

Saudi Pharm J, 2023
Desai SP, Mohite SK, Alobid S, Saralaya MG, Patil AS, Das K, Almadani ME, Arif Hussain S, Hussain Alamer B, Abdulrahman Jibreel E, Ibrahim Almoteer A, Mohammed Basheeruddin Asdaq S.   +11 more
europepmc   +1 more source

Rational Design of Novel Inhibitors: Integrating 3D-QSAR and Molecular Dynamics. [PDF]

Biomed Res Int
Shakour N, Fayyaz A, Hadizadeh F, Sepehri S.   +3 more
europepmc   +1 more source

Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations. [PDF]

PLoS One
Tahir MA, Chohan TA, Qayyum A, Yahya Abdullah Alzahrani A, R Alzahrani A, Ur Rehman Z, Khan A, Ashfaq K.   +7 more
europepmc   +1 more source

Synthesis, Antifungal Activity, 3D-QSAR, and Molecular Docking Study of Anethole-Based Thiazolinone-Hydrazone Compounds. [PDF]

Molecules
Chen Y, Cui YC, Bi YQ, Guo ZL, Ma XL, Duan WG, Lin GS.   +6 more
europepmc   +1 more source