Online first articles
Articles not assigned to an issue 227 articles
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Design and synthesis of new quinazolinone derivatives: investigation of antimicrobial and biofilm inhibition effects
Authors (first, second and last of 5)
- Rasha Mohamed Hassan
- Heba Yehia
- Mohamed Nabil Aboul-Enein
- Content type: Original Article
- Open Access
- Published: 24 April 2024
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Repositioning of anti-infective compounds against monkeypox virus core cysteine proteinase: a molecular dynamics study
Authors (first, second and last of 15)
- Ali A. Rabaan
- Fatimah S. Alshahrani
- Jeehan H. Alestad
- Content type: Original Article
- Published: 23 April 2024
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Design, synthesis, and structure–activity relationship study of novel plinabulin derivatives as anti-tumor agents based on the co-crystal structure
Authors (first, second and last of 6)
- Shixiao Wang
- Changjiang Zhong
- Wenbao Li
- Content type: Original Article
- Published: 23 April 2024
This is part of 1 collection: -
Reaction strategies for the meta-selective functionalization of pyridine through dearomatization
Authors
- Jie Lei
- Zhi-Gang Xu
- Content type: Short Review
- Published: 22 April 2024
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Synthesis of cis-(8b,14a)-hexahydro-14H-dibenzo[f,h]oxazolo[3,2-b]isoquinolin-14-ones via photo cascade reaction
Authors (first, second and last of 7)
- Jingzhi Sui
- Yun He
- Zunting Zhang
- Content type: Original Article
- Published: 21 April 2024
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Assessment of structural and activity-related contributions of various PIM-1 kinase inhibitors in the treatment of leukemia and prostate cancer
Authors (first, second and last of 6)
- Anushka Sharma
- Rahul Dubey
- Vivek Asati
- Content type: Short Review
- Published: 20 April 2024
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Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches
Authors (first, second and last of 4)
- Goverdhan Lanka
- Suvankar Banerjee
- Balaram Ghosh
- Content type: Original Article
- Published: 18 April 2024
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The potential molecular markers of inflammatory response in KOA with AD based on single-cell transcriptome sequencing analysis and identification of ligands by virtual screening
Authors (first, second and last of 7)
- Yufeng Wu
- Weijian Chen
- Wengang Liu
- Content type: Original Article
- Published: 16 April 2024
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Design, synthesis and herbicidal activity of novel cyclohexanedione derivations containing pyrazole and pyridine groups as potential HPPD inhibitors
Authors (first, second and last of 8)
- Shuai-Tao Hou
- Ling Han
- Min Chen
- Content type: Original Article
- Published: 13 April 2024
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Unraveling the anti-breast cancer activity of Cimicifugae rhizoma using biological network pathways and molecular dynamics simulation
Authors
- Prashasti Sinha
- Anil Kumar Yadav
- Content type: Original Article
- Published: 13 April 2024
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In silico study to identify novel NEK7 inhibitors from natural sources by a combination strategy
Authors (first, second and last of 4)
- Heng Zhang
- Chenhong Lu
- Qingcai Jiao
- Content type: Original Article
- Published: 10 April 2024
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Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation
Authors (first, second and last of 5)
- Nail Besli
- Halil Ä°brahim Bulut
- Horacio Pérez-Sánchez
- Content type: Original Article
- Published: 08 April 2024
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Antiviral activity evaluation and action mechanism of chalcone derivatives containing phenoxypyridine
Authors (first, second and last of 8)
- Piao Mao
- Li Xing
- Wei Xue
- Content type: Perspective
- Published: 07 April 2024
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Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation
Authors (first, second and last of 6)
- Nguyen Thu Hang
- Than Thi Kieu My
- Nguyen Van Phuong
- Content type: Original Article
- Published: 06 April 2024
This is part of 1 collection: -
Network pharmacology combined with molecular docking and dynamics to assess the synergism of esculetin and phloretin against acute kidney injury-diabetes comorbidity
Authors
- Neha Dagar
- Hemant R. Jadhav
- Anil Bhanudas Gaikwad
- Content type: Original Article
- Published: 05 April 2024
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Identification of potential JNK3 inhibitors through virtual screening, molecular docking and molecular dynamics simulation as therapeutics for Alzheimer’s disease
Authors (first, second and last of 5)
- Bharti Devi
- Kailash Jangid
- Vinod Kumar
- Content type: Original Article
- Published: 04 April 2024
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Repurposing of drugs targeting heparan sulphate binding site of dengue virus envelope protein: an in silico competitive binding study
Authors
- Dwaipayan Chaudhuri
- Satyabrata Majumder
- Kalyan Giri
- Content type: Original Article
- Published: 03 April 2024
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MLASM: Machine learning based prediction of anticancer small molecules
Authors (first, second and last of 4)
- Priya Dharshini Balaji
- Subathra Selvam
- Thirumurthy Madhavan
- Content type: Original Article
- Published: 30 March 2024
This is part of 1 collection: -
Therapeutic applications of carbohydrate-based compounds: a sweet solution for medical advancement
Authors (first, second and last of 7)
- Samson Lalhmangaihzuala
- Khiangte Vanlaldinpuia
- Zodinpuia Pachuau
- Content type: Comprehensive Review
- Published: 30 March 2024
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Structure-based inhibition of acetylcholinesterase and butyrylcholinesterase with 2-Aryl-6-carboxamide benzoxazole derivatives: synthesis, enzymatic assay, and in silico studies
Authors (first, second and last of 6)
- Burak Kuzu
- M. Abdullah Alagoz
- Oztekin Algul
- Content type: Perspective
- Open Access
- Published: 30 March 2024
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Precision in stereochemistry: the integral role of catalytic asymmetric Biginelli reaction in crafting enantiomerically pure dihydropyrimidinones
Authors (first, second and last of 5)
- Anjaneyulu Bendi
- Anirudh Singh Bhathiwal
- Mozhgan Afshari
- Content type: Comprehensive Review
- Published: 27 March 2024
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Exploring host epigenetic enzymes as targeted therapies for visceral leishmaniasis: in silico design and in vitro efficacy of KDM6B and ASH1L inhibitors
Authors (first, second and last of 5)
- Mukul Dutta
- Tooba Qamar
- Susanta Kar
- Content type: Original Article
- Published: 24 March 2024
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In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies
Authors (first, second and last of 8)
- Sudeep D. Ghate
- Larina Pinto
- R. Shyama Prasad Rao
- Content type: Original Article
- Published: 22 March 2024
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Identification of novel potential cathepsin-B inhibitors through pharmacophore-based virtual screening, molecular docking, and dynamics simulation studies for the treatment of Alzheimer’s disease
Authors (first, second and last of 5)
- Jatin Jangra
- Nilesh Gajanan Bajad
- Sushil Kumar Singh
- Content type: Original Article
- Published: 22 March 2024
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Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation
Authors (first, second and last of 8)
- Mohammed Alrouji
- Fahad A. Alhumaydhi
- Anas Shamsi
- Content type: Correction
- Published: 21 March 2024
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Potential protein kinase inhibitors that target G-quadruplex DNA structures in the human telomeric regions
Authors (first, second and last of 7)
- Bhavya Banjan
- Abel John Koshy
- Amjesh Revikumar
- Content type: Original Article
- Published: 21 March 2024
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Network pharmacology, molecular docking, and molecular dynamics simulation analysis reveal the molecular mechanism of halociline against gastric cancer
Authors (first, second and last of 5)
- Xiangru Zha
- Rong Ji
- Songlin Zhou
- Content type: Perspective
- Published: 19 March 2024
This is part of 1 collection: -
Design, synthesis and biological evaluation of MNK-PROTACs
Authors (first, second and last of 8)
- Xue Sun
- Qingyun Wu
- Huibin Zhang
- Content type: Original Article
- Published: 18 March 2024
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In-silico identification and exploration of small molecule coumarin-1,2,3-triazole hybrids as potential EGFR inhibitors for targeting lung cancer
Authors (first, second and last of 7)
- Sunil Kumar
- Iqra Ali
- Deepak Kumar
- Content type: Original Article
- Published: 12 March 2024
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Deciphering the multi-functional role of Indian propolis for the management of Alzheimer’s disease by integrating LC–MS/MS, network pharmacology, molecular docking, and in-vitro studies
Authors (first, second and last of 6)
- Sandeep Sankaran
- Rahul Dubey
- Sathiyanarayanan Lohidasan
- Content type: Original Article
- Published: 11 March 2024
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Design, synthesis, and biological evaluation of new biaryl derivatives of cycloalkyl diacetamide bearing chalcone moiety as type II c-MET kinase inhibitors
Authors (first, second and last of 9)
- Somayeh Salarinejad
- Soheila Seyfi
- Alireza Foroumadi
- Content type: Original Article
- Published: 11 March 2024
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First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183
Authors
- Arnab Bhattacharjee
- Supratik Kar
- Probir Kumar Ojha
- Content type: Original Article
- Published: 09 March 2024
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Screening inhibitors against the Ef-Tu of Fusobacterium nucleatum: a docking, ADMET and PBPK assessment study
Authors (first, second and last of 5)
- Ahmad Alzamami
- Norah A. Alturki
- Mutaib M. Mashraqi
- Content type: Original Paper
- Published: 08 March 2024
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Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers
Authors (first, second and last of 11)
- Samuel Attah Egu
- Irfan Ali
- Muhammad Taha
- Content type: Original Article
- Published: 06 March 2024
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Ligand-based pharmacophore modeling and machine learning for the discovery of potent aurora A kinase inhibitory leads of novel chemotypes
Authors
- Rajaa Banat
- Safa Daoud
- Mutasem Omar Taha
- Content type: Original Article
- Published: 06 March 2024
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Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment
Authors
- Shivakumar
- P. Dinesha
- D. Udayakumar
- Content type: Original Article
- Published: 06 March 2024
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Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy
Authors (first, second and last of 6)
- Dhanushya Gopal
- Rajesh Muthuraj
- Jaikanth Chandrasekaran
- Content type: Original Article
- Published: 28 February 2024
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Green synthesis and investigation of antioxidant and antibacterial activity of new derivatives of chromenoazepines employing CuO/TiO2@MWCNTs
Authors
- Leila Hasani
- Elham Ezzatzadeh
- Zinatossadat Hossaini
- Content type: Original Article
- Published: 25 February 2024
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Multi-method computational evaluation of the inhibitors against leucine-rich repeat kinase 2 G2019S mutant for Parkinson's disease
Authors (first, second and last of 5)
- Ahmed Elhadi
- Dan Zhao
- Shijun Zhong
- Content type: Original Article
- Published: 23 February 2024
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Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis
Authors (first, second and last of 5)
- Anish Gomatam
- Bhakti Umesh Hirlekar
- Vaibhav A. Dixit
- Content type: Original Article
- Published: 20 February 2024
This is part of 1 collection: -
Investigation of bacterial DNA gyrase Inhibitor classification models and structural requirements utilizing multiple machine learning methods
Authors
- Guozheng Zhou
- Yan Li
- Content type: Original Article
- Published: 19 February 2024
This is part of 1 collection: -
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor
Authors (first, second and last of 4)
- Komal Zia
- Mohammad Nur-e-Alam
- Zaheer Ul-Haq
- Content type: Original Article
- Published: 17 February 2024
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Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads
Authors (first, second and last of 14)
- Mahmoud Abd El Aleem. A. A. El-Remaily
- Moustafa O. Aboelez
- Moumen S. Kamel
- Content type: Original Article
- Published: 07 February 2024
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Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation
Authors (first, second and last of 8)
- Hao Qian
- Tao Guo
- Jiwen Zhang
- Content type: Original Article
- Published: 06 February 2024
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A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors
Authors (first, second and last of 6)
- Muhammad Shafiq
- Zaid Anis Sherwani
- Zaheer Ul-Haq
- Content type: Original Article
- Published: 02 February 2024
This is part of 1 collection: -
Synthesis, biological activities and mechanism studies of 1,3,4-oxadiazole analogues of petiolide A as anticancer agents
Authors (first, second and last of 7)
- Minjie Zhang
- Guifen Chen
- Xiang Yu
- Content type: Original Article
- Published: 01 February 2024
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An overview of recent advancements in small molecules suppression of oncogenic signaling of K-RAS: an updated review
Authors (first, second and last of 7)
- Ahmed Sabt
- Haytham O. Tawfik
- Wagdy M. Eldehna
- Content type: Short Review
- Published: 30 January 2024
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Clustering of atoms relative to vector space in the Z-matrix coordinate system and ‘graphical fingerprint’ analysis of 3D pharmacophore structure
Authors
- Dilek Şeyma Kızılcan
- Yahya Güzel
- Burçin Türkmenoğlu
- Content type: Original Article
- Open Access
- Published: 28 January 2024
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Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines
Authors
- Shanshan Jiang
- Content type: Original Article
- Published: 25 January 2024
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