Results 31 to 40 of about 10,682 (198)

QSAR analysis for some β-carboline derivatives as anti-tumor

Journal of Saudi Chemical Society, 2016
β-Carboline moieties are important structural subunits which occur as components of many biologically interesting molecules for antitumor activity. Quantitative structure–activity relationship (QSAR) studies have been performed on β-carboline derivatives
Ravindra Kumar Chourasiya, Vishnukanth Mourya, Ram Kishore Agrawal   +2 more
doaj   +1 more source

CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones

E-Journal of Chemistry, 2010
To understand the structural requirements of HIV-1 integrase inhibitors and to design new ligands against human HIV-1 integrase with enhanced inhibitory potency, a 3D QSAR (quantitative structure-activity relationship) study with comparative molecular ...
V. Radhika, S. Sree Kanth, M. Vijjulatha
doaj   +1 more source

Insight into the structural requirement of substituted quinazolinone biphenyl acylsulfonamides derivatives as Angiotensin II AT1 receptor antagonist: 2D and 3D QSAR approach

Journal of Saudi Chemical Society, 2014
A series of 19 molecules substituted quinazolinone biphenyl acylsulfonamides derivatives displaying variable inhibition of Angiotensin II receptor AT1 activity were selected to develop models for establishing 2D and 3D QSAR. The compounds in the selected
Mukesh C. Sharma, D.V. Kohli
doaj   +1 more source

Predicting Antiviral Inhibitory Activity of Dihydrophenanthrene Derivatives Using Image-Derived 3D Discrete Tchebichef Moments: A Machine Learning-Based QSAR Approach

Biophysica
Making advancements in Quantitative Structure-Activity Relationship (QSAR) modeling is crucial for predicting biological activities in new compounds. Traditional 2D-QSAR and 3D-QSAR methods often face challenges in terms of computational efficiency and ...
Ossama Daoui, Achraf Daoui, Mohamed Yamni, Marouane Daoui, Souad Elkhattabi, Samir Chtita, Chakir El-Kasri   +6 more
doaj   +1 more source

Design of Novel Benzimidazole Derivatives as Potential α-amylase Inhibitors by 3D-QSAR Modeling and Molecular Docking Studies

Journal of the Turkish Chemical Society, Section A: Chemistry, 2020
The α-amylase is an enzyme of a highly conserved glycoside hydrolase family, α-amylase inhibitors can be used as clinical agents for the treatment of Diabetes Mellitus (DM). A 3D-QSAR study was performed on 45 2-aryl benzimidazole derivatives, which have
Khalil EL KHATABİ, İlham AANOUZ, Reda EL-MERNİSSİ, Ayoub KHALDAN, Mohammed Aziz AJANA, Mohammed BOUACHRINE, Tahar LAKHLIFI   +6 more
doaj   +1 more source

Py-CoMSIA: An Open-Source Implementation of Comparative Molecular Similarity Indices Analysis in Python

Pharmaceuticals
Background/Objectives: The progression of three-dimensional (3D) quantitative structure–activity relationship (QSAR) methodologies has significantly contributed to the advancement of medicinal chemistry and pharmaceutical discovery. Comparative Molecular
Christopher L. Haga, Crystal N. Le, Xue D. Yang, Donald G. Phinney   +3 more
doaj   +1 more source

QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni. [PDF]

, 2016
Schistosomiasis is a neglected tropical disease that affects millions of people worldwide. Thioredoxin glutathione reductase of Schistosoma mansoni (SmTGR) is a validated drug target that plays a crucial role in the redox homeostasis of the parasite.
Silva-Junior, Floriano P, Chaves, Willian T., Silva.Junior, Floriano P., Valente, Walter C. G., Braga, Rodolpho C., Braga, Rodolpho C, Senger, Mario R., Dantas, Rafael F, Cleber C. Melo-Filho (2831549), Walter C. G. Valente, Cleber C. Melo-Filho, Muratov, Eugene N., Rafael F. Dantas (2831552), Neves, Bruno J., Muratov, Eugene N, Bruno J. Neves, Chaves, Willian T, Willian T. Chaves, Kamentsky, Lee, Ross A. Paveley (146889), Floriano P. Silva-Junior (2831558), Carolina H. Andrade (682300), Andrade, Carolina H., Rafael F. Dantas, Melo Filho, Cleber C., Neves, Bruno J, Bruno J. Neves (682296), Carpenter, Anne E, Mario R. Senger, Rodolpho C. Braga (682297), Nicholas Furnham, Eugene N. Muratov (1416049), Rezende-Neto, Joao M., Furnham, Nicholas, Nicholas Furnham (44207), Dantas, Rafael F., Willian T. Chaves (2831555), Rodolpho C. Braga, Floriano P. Silva-Junior, Carpenter, Anne E., Silva-Junior, Floriano P., Paveley, Ross A., Ross A. Paveley, Melo-Filho, Cleber C., Anne E. Carpenter (174735), Anne E. Carpenter, João M. Rezende-Neto (2831567), Rezende.Neto, João M., Mario R. Senger (2831546), Paveley, Ross A, Andrade, Carolina H, Lee Kamentsky, Melo-Filho, Cleber C, Valente, Walter CG, Senger, Mario R, João M. Rezende-Neto, Carolina H. Andrade, Rezende-Neto, João M, Lee Kamentsky (2831564), Eugene N. Muratov, Walter C. G. Valente (2831561)   +60 more
core   +1 more source

Docking-Guided 3D-QSAR Studies of 4-Aminoquinoline-1,3,5-triazines as Inhibitors for Plasmodium falciparum Dihydrofolate Reductase

Indonesian Journal of Chemistry, 2020
Mutations in Plasmodium falciparum dihydrofolate reductase (PfDHFR), together with other mutations, hinder malaria elimination in Southeast Asia due to multiple drug resistance.
Radite Yogaswara, Maria Ludya Pulung, Sri Hartati Yuliani, Enade Perdana Istyastono   +3 more
doaj   +1 more source

Molecular Modeling and Receptor-Dependent (RD) 3D-QSAR Approach to a Set of Antituberculosis Derivatives

, 2015
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)In this study, receptor-dependent (RD) 3D-QSAR models were built for a set of thirty-seven isoniazid derivatives bound to the enoyl-acp reductase from M.
Ferreira, MMC, Pasqualoto, KFM
core   +1 more source

Polar Lattice‐Distorted Motifs Enable Synergy of Local Polarization/Dipole Fields for Concurrent Glyphosate Wastewater Remediation and CO Evolution

Advanced Science, EarlyView.
Photocatalytic treatment of glyphosate herbicide in agricultural wastewater is achieved through the cooperative effect of the local polarization field and dipole field mediated by lattice‐distorted carbon nitride. Glyphosate is completely degraded via selective C─P bond cleavage with a CO evolution rate of 1166 µmol g−1 h−1.
Daoping Chen, Huan Liu, Tengyu Liu, Jie Li, Qizhi Luo, Yan Zhang, Shengkun Li, Hu Li   +7 more
wiley   +1 more source