Results 121 to 130 of about 1,051,632 (234)

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

Development and validation of a 3D similarity method for virtual screening [PDF]

, 2013
A predictive 3D similarity workflow approach has been developed using a set of modular Java computer programs that implement algorithms that aim to capture the key components of a 3D similarity search and aim to incorporate methods that address both ...
Butler, Daniel
core  

Multiway calibration in 3D QSAR

, 1998
There are many opinions about how medicinal chemistry should be practiced. The procedure described in this thesis for the design of new drugs comprises several steps including the selection of a lead compound, experimentald esign, syntheseso f new compounds, pharmacological in vitro testing, molecular modeling and multivariate statistical evaluation ...
openaire   +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