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| Open AccessDeriving general structure–activity/selectivity relationship patterns for different subfamilies of cyclin-dependent kinase inhibitors using machine learning methods
- Sara Kaveh
- , Ahmad Mani-Varnosfaderani
- & Marzieh Sadat Neiband
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Article
| Open AccessAllosteric modulators of M1 muscarinic receptors enhance acetylcholine efficacy and decrease locomotor activity and turning behaviors in zebrafish
- Corey J. Widman
- , Sestina Ventresca
- & William S. Messer Jr.
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| Open AccessEnhancing structural diversity through chemical engineering of Ambrosia tenuifolia extract for novel anti-glioblastoma compounds
- Tonino G. Adessi
- , Paula M. Wagner
- & Manuela E. García
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| Open AccessCharacteristic effect of hydroxyurea on the higher-order structure of DNA and gene expression
- Haruto Ogawa
- , Takashi Nishio
- & Kenichi Yoshikawa
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| Open AccessCapturing the antimicrobial profile of Paeonia officinalis, Jasminum officinale and Rosa damascene against methicillin resistant Staphylococcus aureus with metabolomics analysis and network pharmacology
- Nourhan Hisham Shady
- , Fatma Alzahraa Mokhtar
- & Usama Ramadan Abdelmohsen
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| Open AccessPrediction of the binding mechanism of a selective DNA methyltransferase 3A inhibitor by molecular simulation
- Genki Kudo
- , Takumi Hirao
- & Ryunosuke Yoshino
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| Open AccessDiscovery of RXFP2 genetic association in resistant hypertensive men and RXFP2 antagonists for the treatment of resistant hypertension
- Shan-Shan Zhang
- , Lance Larrabee
- & Christine G. Schnackenberg
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| Open AccessReduction of hemagglutination induced by a SARS-CoV-2 spike protein fragment using an amyloid-binding benzothiazole amphiphile
- Meihan Li
- , Sascha Castro Lingl
- & Jerry Yang
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| Open AccessPy-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors
- Priscila Goes Camargo
- , Carine Ribeiro dos Santos
- & Camilo Henrique da Silva Lima
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| Open AccessTranscriptomic signature, bioactivity and safety of a non-hepatotoxic analgesic generating AM404 in the midbrain PAG region
- Hernan A. Bazan
- , Surjyadipta Bhattacharjee
- & Nicolas G. Bazan
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| Open AccessMultifunctional in vitro, in silico and DFT analyses on antimicrobial BagremycinA biosynthesized by Micromonospora chokoriensis CR3 from Hieracium canadense
- Rabia Tanvir
- , Saadia Ijaz
- & Shahida Hasnain
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| Open AccessSynthesis and in silico inhibitory action studies of azo-anchored imidazo[4,5-b]indole scaffolds against the COVID-19 main protease (Mpro)
- Deepika Geedkar
- , Ashok Kumar
- & Pratibha Sharma
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| Open AccessCheminformatics approach to identify andrographolide derivatives as dual inhibitors of methyltransferases (nsp14 and nsp16) of SARS-CoV-2
- Jobin Thomas
- , Anupam Ghosh
- & Jitendra Satija
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| Open AccessSynthesis, bioactivity assessment, molecular docking and ADMET studies of new chromone congeners exhibiting potent anticancer activity
- Heba M. Abo-Salem
- , Sahar S. M. El Souda
- & Nagwa M. Fawzy
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Article
| Open AccessSynthesis and molecular docking studies of new aryl imeglimin derivatives as a potent antidiabetic agent in a diabetic zebrafish model
- Aylin Khodakhah
- , Hassan Mohammadi
- & Massoud Amanlou
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| Open AccessEpigenetic modulation through BET bromodomain inhibitors as a novel therapeutic strategy for progranulin-deficient frontotemporal dementia
- Zachary C. Rosenthal
- , Daniel M. Fass
- & Stephen J. Haggarty
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Article
| Open AccessAffinity chromatography reveals direct binding of the GATA4–NKX2-5 interaction inhibitor (3i-1000) with GATA4
- Mikael Jumppanen
- , Sini M. Kinnunen
- & Jari Yli-Kauhaluoma
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| Open AccessStatine-based peptidomimetic compounds as inhibitors for SARS-CoV-2 main protease (SARS-CoV‑2 Mpro)
- Pedro Henrique R. de A. Azevedo
- , Priscila G. Camargo
- & Estela Maris F. Muri
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Article
| Open AccessSpectral characterization of the impact of modifiers and different prepare temperatures on snow lotus medicinal residue-biochar and dissolved organic matter
- Sha Zhang
- , Zenghong Sun
- & Shuge Tian
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Article
| Open AccessDesign, synthesis, biological assessment and molecular modeling studies of novel imidazothiazole-thiazolidinone hybrids as potential anticancer and anti-inflammatory agents
- Payal Kamboj
- , Anjali
- & Mohd. Amir
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Article
| Open AccessMachine learning accelerates pharmacophore-based virtual screening of MAO inhibitors
- Marcin Cieślak
- , Tomasz Danel
- & Justyna Kalinowska-Tłuścik
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Article
| Open AccessDesign, synthesis and bioactivity study on oxygen-heterocyclic-based pyran analogues as effective P-glycoprotein-mediated multidrug resistance in MCF-7/ADR cell
- Ashraf H. F. Abd El-Wahab
- , Rita M. A. Borik
- & Ahmed M. El-Agrody
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| Open AccessValency based novel quantitative structure property relationship (QSPR) approach for predicting physical properties of polycyclic chemical compounds
- Ali Raza
- , Mishal Ismaeel
- & Fikadu Tesgera Tolasa
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| Open AccessLC/MS/MS and GC/MS/MS metabolic profiling of Leontodon hispidulus, in vitro and in silico anticancer activity evaluation targeting hexokinase 2 enzyme
- Noha Mokhtar Abd-El-Aziz
- , Mohamed Saeed Hifnawy
- & Inas Youssef Younis
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| Open AccessQuality-by-design ecofriendly potentiometric sensor for rapid monitoring of hydroxychloroquine purity in the presence of toxic impurities
- Mohammed E. Draz
- , Fadwa H. Edrees
- & Ahmed S. Saad
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| Open AccessRelationship between prediction accuracy and uncertainty in compound potency prediction using deep neural networks and control models
- Jannik P. Roth
- & Jürgen Bajorath
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Article
| Open AccessDe novo antioxidant peptide design via machine learning and DFT studies
- Parsa Hesamzadeh
- , Abdolvahab Seif
- & Hamid Saeidian
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Article
| Open AccessDesign, synthesis and in vitro anticancer activity of some new lomefloxacin derivatives
- Mina E. Adly
- , Ehab M. Gedawy
- & Omneya M. Khalil
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Article
| Open AccessComparison of autoclaving and γ-radiation impact on four spices aroma profiles and microbial load using HS-SPME GC–MS and chemometric tools
- Mostafa H. Baky
- , Nora M. Elkenawy
- & Mohamed A. Farag
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| Open AccessSynthesis, anticancer activity, and molecular docking of half-sandwich iron(II) cyclopentadienyl complexes with maleimide and phosphine or phosphite ligands
- Sujoy Das
- , Marcelina Strachanowska
- & Bogna Rudolf
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| Open AccessConjugating uncoupler compounds with hydrophobic hydrocarbon chains to achieve adipose tissue selective drug accumulation
- Mei Ying Ng
- , Zhi Jian Song
- & Thilo Hagen
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| Open AccessEvaluation of the antidermatophytic activity of potassium salts of N-acylhydrazinecarbodithioates and their aminotriazole-thione derivatives
- Anita Ciesielska
- , Aleksandra Kowalczyk
- & Paweł Stączek
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| Open AccessStructure–activity relationships for the G-quadruplex-targeting experimental drug QN-302 and two analogues probed with comparative transcriptome profiling and molecular modeling
- Ahmed Abdullah Ahmed
- , Shuang Chen
- & Stephen Neidle
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Article
| Open AccessTargeting the receptor binding domain and heparan sulfate binding for antiviral drug development against SARS-CoV-2 variants
- Zi-Sin Yang
- , Tzong-Shiun Li
- & Ching-Ming Chien
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Article
| Open AccessElectrochemical and theoretical studies of the interaction between anticancer drug ponatinib and dsDNA
- Sylwia Smarzewska
- , Anna Ignaczak
- & Kamila Koszelska
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| Open AccessAlkyl deoxyglycoside-polymyxin combinations against critical priority carbapenem-resistant gram-negative bacteria
- Ana M. de Matos
- , Patrícia Calado
- & Manuela Caniça
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| Open AccessExploration of photoprotective and antibiotic activity of wild Polypodiaceae ferns from Costa Rica
- Yaclyn Salazar-Chacón
- , Maria José Gutierrez-Bolaños
- & Pablo Jiménez-Bonilla
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Article
| Open AccessHigh-performance spinel NiMn2O4 supported carbon felt for effective electrochemical conversion of ethylene glycol and hydrogen evolution applications
- Shymaa S. Medany
- , Mahmoud A. Hefnawy
- & Soha M. Kamal
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| Open AccessCopper-catalyzed synthesis of pyrazolo[1,5-a]pyrimidine based triazole-linked glycohybrids: mechanistic insights and bio-applications
- Ghanshyam Tiwari
- , Ashish Khanna
- & Ram Sagar
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| Open AccessLC–MS profiling, in vitro and in silico C-ABL kinase inhibitory approach to identify potential anticancer agents from Dalbergia sissoo leaves
- Hem N. Naik
- , Dilip Kanjariya
- & Smita Jauhari
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Article
| Open AccessNovel betulin derivatives as multidrug reversal agents targeting P-glycoprotein
- Jerónimo Laiolo
- , Dafni G. Graikioti
- & María C. Carpinella
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Article
| Open AccessSemisynthesis of 5-O-ester derivatives of renieramycin T and their cytotoxicity against non-small-cell lung cancer cell lines
- Koonchira Buaban
- , Bhurichaya Innets
- & Supakarn Chamni
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Article
| Open AccessMaking sense of chemical space network shows signs of criticality
- Nicola Amoroso
- , Nicola Gambacorta
- & Orazio Nicolotti
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Article
| Open AccessStructure-based discovery of novel P-glycoprotein inhibitors targeting the nucleotide binding domains
- Laust Moesgaard
- , Maria L. Pedersen
- & Jacob Kongsted
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Article
| Open AccessUtility and greenness appraisal of nuclear magnetic resonance for sustainable simultaneous determination of three 1,4-benzodiazepines and their main impurity 2-amino-5-chlorobenzophenone
- Nermeen A. Qandeel
- , Amal A. El-Masry
- & Mohamed A. Moustafa
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Article
| Open Access1,3-Diphenylureido hydroxamate as a promising scaffold for generation of potent antimalarial histone deacetylase inhibitors
- Maurício T. Tavares
- , Arne Krüger
- & Roberto Parise-Filho
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Article
| Open AccessSynthesis and biochemical evaluation of 17-N-beta-aminoalkyl-4,5α-epoxynormorphinans
- Ferenc Ötvös
- , Edina Szűcs
- & Sándor Benyhe
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| Open AccessSynthesis, molecular docking, and in vivo antidiabetic evaluation of new benzylidene-2,4-thiazolidinediones as partial PPAR-γ agonists
- Asim Najmi
- , Md Shamsher Alam
- & Faizul Azam
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| Open AccessTargeting the Schistosoma mansoni nutritional mechanisms to design new antischistosomal compounds
- Thaís F. A. Pavani
- , Maria E. Cirino
- & Daniela G. G. Rando