Integrated machine learning-based virtual screening and biological evaluation for identification of potential inhibitors against cathepsin K Shahid ParwezAnimesh ChaurasiaMohammad Imran Siddiqi Original Article 25 April 2024
Design and synthesis of new quinazolinone derivatives: investigation of antimicrobial and biofilm inhibition effects Rasha Mohamed HassanHeba YehiaMohamed Nabil Aboul-Enein Original Article Open access 24 April 2024
Repositioning of anti-infective compounds against monkeypox virus core cysteine proteinase: a molecular dynamics study Ali A. RabaanFatimah S. AlshahraniJeehan H. Alestad Original Article 23 April 2024
Design, synthesis, and structure–activity relationship study of novel plinabulin derivatives as anti-tumor agents based on the co-crystal structure Shixiao WangChangjiang ZhongWenbao Li Original Article 23 April 2024
Reaction strategies for the meta-selective functionalization of pyridine through dearomatization Jie LeiZhi-Gang Xu Short Review 22 April 2024
Synthesis of cis-(8b,14a)-hexahydro-14H-dibenzo[f,h]oxazolo[3,2-b]isoquinolin-14-ones via photo cascade reaction Jingzhi SuiYun HeZunting Zhang Original Article 21 April 2024
Assessment of structural and activity-related contributions of various PIM-1 kinase inhibitors in the treatment of leukemia and prostate cancer Anushka SharmaRahul DubeyVivek Asati Short Review 20 April 2024
Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches Goverdhan LankaSuvankar BanerjeeBalaram Ghosh Original Article 18 April 2024
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 Yufeng WuWeijian ChenWengang Liu Original Article 16 April 2024
Design, synthesis and herbicidal activity of novel cyclohexanedione derivations containing pyrazole and pyridine groups as potential HPPD inhibitors Shuai-Tao HouLing HanMin Chen Original Article 13 April 2024
Unraveling the anti-breast cancer activity of Cimicifugae rhizoma using biological network pathways and molecular dynamics simulation Prashasti SinhaAnil Kumar Yadav Original Article 13 April 2024
In silico study to identify novel NEK7 inhibitors from natural sources by a combination strategy Heng ZhangChenhong LuQingcai Jiao Original Article 10 April 2024
Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation Nail BesliHalil İbrahim BulutHoracio Pérez-Sánchez Original Article 08 April 2024
Antiviral activity evaluation and action mechanism of chalcone derivatives containing phenoxypyridine Piao MaoLi XingWei Xue Perspective 07 April 2024
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation Nguyen Thu HangThan Thi Kieu MyNguyen Van Phuong Original Article 06 April 2024
Network pharmacology combined with molecular docking and dynamics to assess the synergism of esculetin and phloretin against acute kidney injury-diabetes comorbidity Neha DagarHemant R. JadhavAnil Bhanudas Gaikwad Original Article 05 April 2024
Identification of potential JNK3 inhibitors through virtual screening, molecular docking and molecular dynamics simulation as therapeutics for Alzheimer’s disease Bharti DeviKailash JangidVinod Kumar Original Article 04 April 2024
Repurposing of drugs targeting heparan sulphate binding site of dengue virus envelope protein: an in silico competitive binding study Dwaipayan ChaudhuriSatyabrata MajumderKalyan Giri Original Article 03 April 2024
MLASM: Machine learning based prediction of anticancer small molecules Priya Dharshini BalajiSubathra SelvamThirumurthy Madhavan Original Article 30 March 2024
Therapeutic applications of carbohydrate-based compounds: a sweet solution for medical advancement Samson LalhmangaihzualaKhiangte VanlaldinpuiaZodinpuia Pachuau Comprehensive Review 30 March 2024
Structure-based inhibition of acetylcholinesterase and butyrylcholinesterase with 2-Aryl-6-carboxamide benzoxazole derivatives: synthesis, enzymatic assay, and in silico studies Burak KuzuM. Abdullah AlagozOztekin Algul Perspective Open access 30 March 2024
Precision in stereochemistry: the integral role of catalytic asymmetric Biginelli reaction in crafting enantiomerically pure dihydropyrimidinones Anjaneyulu BendiAnirudh Singh BhathiwalMozhgan Afshari Comprehensive Review 27 March 2024
Exploring host epigenetic enzymes as targeted therapies for visceral leishmaniasis: in silico design and in vitro efficacy of KDM6B and ASH1L inhibitors Mukul DuttaTooba QamarSusanta Kar Original Article 24 March 2024
In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies Sudeep D. GhateLarina PintoR. Shyama Prasad Rao Original Article 22 March 2024
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 Jatin JangraNilesh Gajanan BajadSushil Kumar Singh Original Article 22 March 2024
Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation Mohammed AlroujiFahad A. AlhumaydhiAnas Shamsi Correction 21 March 2024
Potential protein kinase inhibitors that target G-quadruplex DNA structures in the human telomeric regions Bhavya BanjanAbel John KoshyAmjesh Revikumar Original Article 21 March 2024
Network pharmacology, molecular docking, and molecular dynamics simulation analysis reveal the molecular mechanism of halociline against gastric cancer Xiangru ZhaRong JiSonglin Zhou Perspective 19 March 2024
Design, synthesis and biological evaluation of MNK-PROTACs Xue SunQingyun WuHuibin Zhang Original Article 18 March 2024
In-silico identification and exploration of small molecule coumarin-1,2,3-triazole hybrids as potential EGFR inhibitors for targeting lung cancer Sunil KumarIqra AliDeepak Kumar Original Article 12 March 2024
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 Sandeep SankaranRahul DubeySathiyanarayanan Lohidasan Original Article 11 March 2024
Design, synthesis, and biological evaluation of new biaryl derivatives of cycloalkyl diacetamide bearing chalcone moiety as type II c-MET kinase inhibitors Somayeh SalarinejadSoheila SeyfiAlireza Foroumadi Original Article 11 March 2024
First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183 Arnab BhattacharjeeSupratik KarProbir Kumar Ojha Original Article 09 March 2024
Screening inhibitors against the Ef-Tu of Fusobacterium nucleatum: a docking, ADMET and PBPK assessment study Ahmad AlzamamiNorah A. AlturkiMutaib M. Mashraqi Original Paper 08 March 2024
Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers Samuel Attah EguIrfan AliMuhammad Taha Original Article 06 March 2024
Ligand-based pharmacophore modeling and machine learning for the discovery of potent aurora A kinase inhibitory leads of novel chemotypes Rajaa BanatSafa DaoudMutasem Omar Taha Original Article 06 March 2024
Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment ShivakumarP. DineshaD. Udayakumar Original Article 06 March 2024
Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy Dhanushya GopalRajesh MuthurajJaikanth Chandrasekaran Original Article 28 February 2024
Green synthesis and investigation of antioxidant and antibacterial activity of new derivatives of chromenoazepines employing CuO/TiO2@MWCNTs Leila HasaniElham EzzatzadehZinatossadat Hossaini Original Article 25 February 2024
Multi-method computational evaluation of the inhibitors against leucine-rich repeat kinase 2 G2019S mutant for Parkinson's disease Ahmed ElhadiDan ZhaoShijun Zhong Original Article 23 February 2024
Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis Anish GomatamBhakti Umesh HirlekarVaibhav A. Dixit Original Article 20 February 2024
Investigation of bacterial DNA gyrase Inhibitor classification models and structural requirements utilizing multiple machine learning methods Guozheng ZhouYan Li Original Article 19 February 2024
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor Komal ZiaMohammad Nur-e-AlamZaheer Ul-Haq Original Article 17 February 2024
Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads Mahmoud Abd El Aleem. A. A. El-RemailyMoustafa O. AboelezMoumen S. Kamel Original Article 07 February 2024
Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation Hao QianTao GuoJiwen Zhang Original Article 06 February 2024
A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors Muhammad ShafiqZaid Anis SherwaniZaheer Ul-Haq Original Article 02 February 2024
Synthesis, biological activities and mechanism studies of 1,3,4-oxadiazole analogues of petiolide A as anticancer agents Minjie ZhangGuifen ChenXiang Yu Original Article 01 February 2024
An overview of recent advancements in small molecules suppression of oncogenic signaling of K-RAS: an updated review Ahmed SabtHaytham O. TawfikWagdy M. Eldehna Short Review 30 January 2024
Clustering of atoms relative to vector space in the Z-matrix coordinate system and ‘graphical fingerprint’ analysis of 3D pharmacophore structure Dilek Şeyma KızılcanYahya GüzelBurçin Türkmenoğlu Original Article Open access 28 January 2024
Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines Shanshan Jiang Original Article 25 January 2024
