Green synthesis and investigation of antioxidant and antimicrobial activity of new schiff base of pyrimidoazepine derivatives: application of Fe3O4/CuO/ZnO@MWCNT MNCs as an efficient organometallic nanocatalyst Hannaneh Sadat ShirangiAli Varasteh MoradiHamid Reza Jalilian Original Article 21 April 2022 Pages: 3003 - 3019
Green and four-component cyclocondensation synthesis and in silico docking of new polyfunctionalized pyrrole derivatives as the potential anticholinesterase agents Mohammad Hadi MeshkatalsadatAhmad MahmoudiAlireza Foroumadi Original Article 16 January 2022 Pages: 3021 - 3035
Iron-catalyzed intermolecular cross-dehydrogenative C(sp3)–H/C(sp)–H coupling of pyrimidine bearing 4-thiazolidinones with terminal alkynes Mayur I. MorjaKishor H. Chikhalia Original Article 20 March 2022 Pages: 3037 - 3045
The liquid phase of 4,4'-trimethylenedipiperidine: a safe and greener dual-task agent for clean and facile synthesis of coumarin derivatives Hayedeh GorjianNader Ghaffari Khaligh Original Article 04 January 2022 Pages: 3047 - 3055
Outliers in SAR and QSAR: 4. effects of allosteric protein–ligand interactions on the classical quantitative structure–activity relationships Ki Hwan Kim Original Article 22 February 2022 Pages: 3057 - 3092
DNA binding and cleavage, BRCA1 gene interaction, antiglycation and anticancer studies of transition metal complexes of sulfonamides Arusa AkhtarMuhammad DanishAbdullah M. Asiri Original Article 19 February 2022 Pages: 3093 - 3113
Antioxidant and cytotoxic activities of selected salicylidene imines: experimental and computational study Jovica BrankovićMarios G. KrokidisVladimir P. Petrović Original Article 11 February 2022 Pages: 3115 - 3128
Anticonvulsant activity, molecular modeling and synthesis of spirooxindole-4H-pyran derivatives using a novel reusable organocatalyst Leila EmamiLeila MoeziSoghra Khabnadideh Original Article 25 January 2022 Pages: 3129 - 3141
Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach Oscar BertranDidac MartíCarlos Alemán Original Article Open access 18 February 2022 Pages: 3143 - 3155
Design, synthesis, and computational studies of phenylacetamides as antidepressant agents M. R. SuryawanshiA. M. KanhedM. R. Yadav Original Article 07 February 2022 Pages: 3157 - 3172
Synthesis and in vitro evaluation of antitumor activity of spiro[indolo[2,1-b]quinazoline-pyrano[2,3-d]pyrimidine] and spiro[indolo[2,1-b]quinazoline-pyrido[2,3-d]pyrimidine] derivatives by using 2D and 3D cell culture models Zahra SadeghianMohammad BayatFatemeh Safari Original Article 19 January 2022 Pages: 3173 - 3184
Utility of arylglyoxal hydrates in synthesis of 4-aroyl-[1,3,5]triazino[1,2-a]benzimidazol-2(1H)-imines and 5-aryl-2-phenyl-4H-imidazol-4-imines Bahgat R. M. HusseinAmr H. Moustafa Original Article 21 January 2022 Pages: 3185 - 3191
Detection of polypharmacy side effects by integrating multiple data sources and convolutional neural networks Amir LakizadehMahdi Babaei Original Article 24 January 2022 Pages: 3193 - 3203
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach Sathaiah GunaseelanMalaisamy ArunkumarPerumal Varalakshmi Original Article 13 February 2022 Pages: 3205 - 3224
Kaempferol and Apigenin suppresses the stemness properties of TNBC cells by modulating Sirtuins Abhilasha SharmaSonam SinhaNeeta Shrivastava Original Article 07 February 2022 Pages: 3225 - 3240
Azomethine-clubbed thiazoles as human tissue non-specific alkaline phosphatase (h-TNAP) and intestinal alkaline phosphatase (h-IAP) Inhibitors: kinetics and molecular docking studies Aamer SaeedMemona JavaidJamshed Iqbal Original Article 26 January 2022 Pages: 3241 - 3254
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study Mahmoud A. A. IbrahimAlaa H. M. AbdelrahmanMohamed A. M. Atia Original Article Open access 28 February 2022 Pages: 3255 - 3277
Green novel multicomponent synthesis and biological evaluation of new oxazolopyrazoloazepines and reduction of nitrophenols in the presence of Ag/Fe3O4/ZnO@MWCNT MNCs Mehdi SavariAli Varasteh-MoradiRamin Zafar Mehrabian Original Article 24 March 2022 Pages: 3279 - 3294
Synthesis and characterization of Fe3O4@Sal@Cu as a novel, efficient and heterogeneous catalyst and its application in the synthesis of 2-amino-4H-chromenes Roghayeh FerdousianFarahnaz K. BehbahaniBita Mohtat Original Article 09 February 2022 Pages: 3295 - 3307
Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2 Ismail CelikAbbas KhanTrina Ekawati Tallei Original Article 09 February 2022 Pages: 3309 - 3324
Synthesis of novel pyrano[2,3-f]chromene-dione derivatives using phosphoric acid-functionalized silica-coated Fe3O4 nanoparticles as a new reusable solid acid nanocatalyst Iman SedighimehrBahador KaramiMosadegh Keshavarz Original Article 01 August 2022 Pages: 3325 - 3336
Reckoning apigenin and kaempferol as a potential multi-targeted inhibitor of EGFR/HER2-MEK pathway of metastatic colorectal cancer identified using rigorous computational workflow Abhilasha SharmaSonam SinhaNeeta Shrivastava Original Article 10 February 2022 Pages: 3337 - 3356
Oxadiazol-based mTOR inhibitors with potent antiproliferative activities: synthetic and computational modeling Mohammad A. Khanfar Short Communication 05 January 2022 Pages: 3357 - 3364
In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors Ana Thereza Fiori-DuarteJoão Paulo de Oliveira GuarnieriDaniel Fábio Kawano Short Communication 08 January 2022 Pages: 3365 - 3378
A Rh(II)-catalyzed highly stereoselective [3 + 2] annulation of vinyl diazoacetates with indole-2-carbaldehyde for the synthesis of indolyl dihydrofurans Rimei ZhengAimin XuYu Qian Short Communication 20 January 2022 Pages: 3379 - 3386
The Brazilian compound library (BraCoLi) database: a repository of chemical and biological information for drug design Gabriel Corrêa VeríssimoValtair Severino dos Santos JúniorVinícius Gonçalves Maltarollo Short Communication 28 January 2022 Pages: 3387 - 3397
Focused library of phenyl-fused macrocyclic amidinoureas as antifungal agents Lorenzo J. I. BalestriIlaria D’AgostinoElena Dreassi Short Communication 10 February 2022 Pages: 3399 - 3409
Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds Shima NasriMohammad BayatNarges Habibi Samet Comprehensive review 15 January 2022 Pages: 3411 - 3445
Systematic review on the application of machine learning to quantitative structure–activity relationship modeling against Plasmodium falciparum Osondu Everestus OguikeChikodili Helen UgwuishiwuAnthony Amaechi Attama Comprehensive review 22 January 2022 Pages: 3447 - 3462
Camphor nitroimine: a key building block in unusual transformations and its applications in the synthesis of bioactive compounds Emerson Teixeira da SilvaLuciano da Silva SantosMarcus Vinícius Nora de Souza Short Review 04 January 2022 Pages: 3463 - 3483