Featured
-
-
Article
| Open Access
Spectral 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
-
Article
| Open Access
Design, synthesis, biological assessment and molecular modeling studies of novel imidazothiazole-thiazolidinone hybrids as potential anticancer and anti-inflammatory agents
- Payal Kamboj
- , Anjali
- & Mohd. Amir
-
Article
| Open Access
Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors
- Marcin Cieślak
- , Tomasz Danel
- & Justyna Kalinowska-Tłuścik
-
Article
| Open Access
Design, 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
-
Article
| Open Access
Valency based novel quantitative structure property relationship (QSPR) approach for predicting physical properties of polycyclic chemical compounds
- Ali Raza
- , Mishal Ismaeel
- & Fikadu Tesgera Tolasa
-
Article
| Open Access
LC/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
-
Article
| Open Access
Quality-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
-
Article
| Open Access
Relationship between prediction accuracy and uncertainty in compound potency prediction using deep neural networks and control models
- Jannik P. Roth
- & Jürgen Bajorath
-
Article
| Open Access
De novo antioxidant peptide design via machine learning and DFT studies
- Parsa Hesamzadeh
- , Abdolvahab Seif
- & Hamid Saeidian
-
Article
| Open Access
Design, synthesis and in vitro anticancer activity of some new lomefloxacin derivatives
- Mina E. Adly
- , Ehab M. Gedawy
- & Omneya M. Khalil
-
Article
| Open Access
Comparison 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
-
Article
| Open Access
Synthesis, 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
-
Article
| Open Access
Conjugating uncoupler compounds with hydrophobic hydrocarbon chains to achieve adipose tissue selective drug accumulation
- Mei Ying Ng
- , Zhi Jian Song
- & Thilo Hagen
-
Article
| Open Access
Evaluation of the antidermatophytic activity of potassium salts of N-acylhydrazinecarbodithioates and their aminotriazole-thione derivatives
- Anita Ciesielska
- , Aleksandra Kowalczyk
- & Paweł Stączek
-
Article
| Open Access
Structure–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
-
Article
| Open Access
Targeting 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
-
Article
| Open Access
Electrochemical and theoretical studies of the interaction between anticancer drug ponatinib and dsDNA
- Sylwia Smarzewska
- , Anna Ignaczak
- & Kamila Koszelska
-
Article
| Open Access
Alkyl deoxyglycoside-polymyxin combinations against critical priority carbapenem-resistant gram-negative bacteria
- Ana M. de Matos
- , Patrícia Calado
- & Manuela Caniça
-
Article
| Open Access
Exploration of photoprotective and antibiotic activity of wild Polypodiaceae ferns from Costa Rica
- Yaclyn Salazar-Chacón
- , Maria José Gutierrez-Bolaños
- & Pablo Jiménez-Bonilla
-
Article
| Open Access
High-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
-
Article
| Open Access
Copper-catalyzed synthesis of pyrazolo[1,5-a]pyrimidine based triazole-linked glycohybrids: mechanistic insights and bio-applications
- Ghanshyam Tiwari
- , Ashish Khanna
- & Ram Sagar
-
Article
| Open Access
LC–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
-
Article
| Open Access
Novel betulin derivatives as multidrug reversal agents targeting P-glycoprotein
- Jerónimo Laiolo
- , Dafni G. Graikioti
- & María C. Carpinella
-
Article
| Open Access
Semisynthesis 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
-
Article
| Open Access
Making sense of chemical space network shows signs of criticality
- Nicola Amoroso
- , Nicola Gambacorta
- & Orazio Nicolotti
-
Article
| Open Access
Structure-based discovery of novel P-glycoprotein inhibitors targeting the nucleotide binding domains
- Laust Moesgaard
- , Maria L. Pedersen
- & Jacob Kongsted
-
Article
| Open Access
Utility 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
-
Article
| Open Access
1,3-Diphenylureido hydroxamate as a promising scaffold for generation of potent antimalarial histone deacetylase inhibitors
- Maurício T. Tavares
- , Arne Krüger
- & Roberto Parise-Filho
-
Article
| Open Access
Synthesis and biochemical evaluation of 17-N-beta-aminoalkyl-4,5α-epoxynormorphinans
- Ferenc Ötvös
- , Edina Szűcs
- & Sándor Benyhe
-
Article
| Open Access
Synthesis, 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
-
Article
| Open Access
Targeting the Schistosoma mansoni nutritional mechanisms to design new antischistosomal compounds
- Thaís F. A. Pavani
- , Maria E. Cirino
- & Daniela G. G. Rando
-
Article
| Open Access
In vitro and in silico prediction of antibacterial interaction between essential oils via graph embedding approach
- Hiroaki Yabuuchi
- , Kazuhito Hayashi
- & Kazuyuki Miyai
-
Article
| Open Access
Antioxidant and α-glucosidase inhibitory activities of compound isolated from Stachytarpheta jamaicensis (L) Vahl. leaves
- Sri Fatmawati
- , Fithrotul Auwaliyah
- & Muhammad Iqbal Choudhary
-
Article
| Open Access
Multiple green spectroscopic methods for erdosteine determination in bulk and dosage form with extensive greenness evaluation
- Hadeel A. Khalil
- , Eman I. El-Kimary
- & Tarek S. Belal
-
Article
| Open Access
Synthesis of novel coumarin-based thiosemicarbazones and their implications in diabetic management via in-vitro and in-silico approaches
- Syeda Bakhtawar Zahra
- , Saeed Ullah
- & Zahid Shafiq
-
Article
| Open Access
In silico design and cell-based evaluation of two dual anti breast cancer compounds targeting Bcl-2 and GPER
- Loreley-A. Morelos-Garnica
- , Sonia Guzmán-Velázquez
- & José Correa-Basurto
-
Editorial
| Open AccessDrug repurposing: a nexus of innovation, science, and potential
The urgency of finding therapeutic solutions for emerging and existing health challenges has never been more pronounced. In the pursuit of this goal, the value of a strategy that makes use of existing resources is being recognized: drug repurposing or repositioning of compounds for new indications. Such approaches are employed against cancer, rheumatoid arthritis, multiple sclerosis, HIV/AIDS, and many other diseases. This Collection, aptly titled “Drug Repurposing”, includes research and perspectives from scientists at the forefront of this innovative field.
- Maria Cristina De Rosa
- , Rituraj Purohit
- & Alfonso T. García-Sosa
-
Article
| Open Access
Rationalizing general limitations in assessing and comparing methods for compound potency prediction
- Tiago Janela
- & Jürgen Bajorath
-
Article
| Open Access
Four new triterpene saponins from Cephalaria speciosa and their potent cytotoxic and immunomodulatory activities
- Ozan Oztunc
- , Gaye Sumer Okkali
- & Nazli Boke Sarikahya
-
Article
| Open Access
Menthol- and thymol-based ciprofloxacin derivatives against Mycobacterium tuberculosis: in vitro activity, lipophilicity, and computational studies
- Daniel Szulczyk
- , Mateusz Woziński
- & Krzesimir Ciura
-
Article
| Open Access
Meta-learning for transformer-based prediction of potent compounds
- Hengwei Chen
- & Jürgen Bajorath
-
Article
| Open Access
Physiologically-based pharmacokinetic modeling for optimal dosage prediction of olaparib when co-administered with CYP3A4 modulators and in patients with hepatic/renal impairment
- Dongmei Gao
- , Guopeng Wang
- & Jiawei Ren
-
Article
| Open Access
Investigation of antituberculosis, antimicrobial, anti-inflammatory efficacies of newly synthesized transition metal(II) complexes of hydrazone ligands: structural elucidation and theoretical studies
- Binesh Kumar
- , Jai Devi
- & Bharti Taxak
-
Article
| Open Access
Imidazo[1,2-c]quinazolines as a novel and potent scaffold of α-glucosidase inhibitors: design, synthesis, biological evaluations, and in silico studies
- Fariba Peytam
- , Faezeh sadat Hosseini
- & Alireza Foroumadi
-
Article
| Open Access
Novel iodoquinazolinones bearing sulfonamide moiety as potential antioxidants and neuroprotectors
- Aiten M. Soliman
- , Walid M. Ghorab
- & Laila A. Ramadan
-
Article
| Open Access
Substituted salicylic acid analogs offer improved potency against multidrug-resistant Neisseria gonorrhoeae and good selectivity against commensal vaginal bacteria
- Hanan Almolhim
- , Ahmed E. M. Elhassanny
- & Paul R. Carlier
-
Article
| Open Access
Green “turn-off” luminescent nanosensors for the sensitive determination of desperately fluorescent antibacterial antiviral agent and its metabolite in various matrices
- Hadil M. Elbardisy
- , Mai M. Elnaggar
- & Amira F. El-Yazbi
-
Article
| Open Access
The amide derivative of anticopalic acid induces non-apoptotic cell death in triple-negative breast cancer cells by inhibiting FAK activation
- Pornsuda Chawengrum
- , Natthaorn Luepongpatthana
- & Somsak Ruchirawat
-
Article
| Open Access
Ni2+ and Cu2+ complexes of N-(2,6-dichlorophenyl)-N-mesityl formamidine dithiocarbamate structural and functional properties as CYP3A4 potential substrates
- Segun D. Oladipo
- , Sizwe J. Zamisa
- & Monsurat M. Lawal
Affinity chromatography reveals direct binding of the GATA4–NKX2-5 interaction inhibitor (3i-1000) with GATA4