Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies Nisha PooniaKashmiri LalRajnish Kumar Original Article 20 October 2021 Pages: 2375 - 2391
One-pot multi-component synthesis of novel chromeno[4,3-b]pyrrol-3-yl derivatives as alpha-glucosidase inhibitors Malihe KaramiAlireza HasaninejadMohammad Mahdavi Original Article 25 October 2021 Pages: 2393 - 2405
Application of polyionic magnetic nanoparticles as a catalyst for the synthesis of carbonitriles with both indole and triazole moieties via a cooperative geminal-vinylogous anomeric-based oxidation Mohammad DashtehSaeed BagheryArdeshir Khazaei Original Article 25 October 2021 Pages: 2407 - 2426
Analysis of the uncharted, druglike property space by self-organizing maps Gergely TakácsMárk SándorGyörgy T. Balogh Original Article Open access 28 October 2021 Pages: 2427 - 2441
A novel series of pyrazole derivatives toward biological applications: experimental and conceptual DFT characterization Pedro D. OrtizJudith Castillo-RodriguezEduardo Schott Original Article 01 November 2021 Pages: 2443 - 2457
Some metal chelates with Schiff base ligand: synthesis, structure elucidation, thermal behavior, XRD evaluation, antioxidant activity, enzyme inhibition, and molecular docking studies Nevin TuranKenan BuldurunAsim Mantarcı Original Article 07 November 2021 Pages: 2459 - 2472
Identification of potential inhibitory analogs of metastasis tumor antigens (MTAs) using bioactive compounds: revealing therapeutic option to prevent malignancy Anik BanikSheikh Rashel AhmedKazi Faizul Azim Original Article 07 November 2021 Pages: 2473 - 2502
Synthesis of fish scale derived hydroxyapatite silica propyl bis aminoethoxy ethane cuprous complex (HASPBAEECC) as a novel hybrid nano-catalyst for highly efficient synthesis of new benzimidazole-1,2,3-triazole hybrid analogues as antifungal agents Mohammad Navid Soltani RadSomayeh BehrouzElham Zarenezhad Original Article 20 November 2021 Pages: 2503 - 2521
PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity Valeria V. KleandrovaJulio A. Rojas-VargasAlejandro Speck-Planche Original Article 21 November 2021 Pages: 2523 - 2534
Detection of a target protein (GroEl2) in Mycobacterium tuberculosis using a derivative of 1,2,4-triazolethiols Sampa SarkarSagar SwamiDhiman Sarkar Original Article 25 November 2021 Pages: 2535 - 2548
A critical analysis of urea transporter B inhibitors: molecular fingerprints, pharmacophore features for the development of next-generation diuretics Sk. Abdul AminSudipta NandiShovanlal Gayen Original Article 03 January 2022 Pages: 2549 - 2559
An environment-friendly methodology for the construction of diversified bicycloacenaphtho[1,2-d]imidazole-8-thione scaffolds using spinel NiFe2O4 nanoparticles as a sustainable catalyst Soumitra RanaSoumyadip BasuChhanda Mukhopadhyay Original Article 03 January 2022 Pages: 2561 - 2573
Multi-scale mechanism of antiviral drug-alike phytoligands from Ayurveda in managing COVID-19 and associated metabolic comorbidities: insights from network pharmacology Neha ChoudharyVikram Singh Original Article 07 January 2022 Pages: 2575 - 2594
Anthranilamides with quinoline and β-carboline scaffolds: design, synthesis, and biological activity Maja BeusLeentje PersoonsBranka Zorc Original Article 08 January 2022 Pages: 2595 - 2612
Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2 Avinash MishraAnurag S. Rathore Original Article 09 January 2022 Pages: 2613 - 2629
A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study Jurica NovakVladimir A. Potemkin Original Article 10 January 2022 Pages: 2631 - 2645
Construction of a prediction model for drug removal rate in hemodialysis based on chemical structures Kousuke NishikioriKentaro TanakaYoshihiro Uesawa Original Article Open access 01 January 2022 Pages: 2647 - 2657
Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations Tan Thanh MaiPhuc Gia NguyenKhac-Minh Thai Original Article 15 January 2022 Pages: 2659 - 2678
The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model Lara I. FakhouriNizar A. Al-Shar’i Original Article 15 January 2022 Pages: 2679 - 2702
Heterogeneous catalyst SiO2–LaCl3·7H2O: characterization and microwave-assisted green synthesis of α-aminophosphonates and their antimicrobial activity S. K. Thaslim BashaReddi Mohan Naidu KallaChamarthi Naga Raju Original Article 16 January 2022 Pages: 2703 - 2715
Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors Mia I. RicoCharlotta G. LebedenkoIpsita A. Banerjee Original Article 17 January 2022 Pages: 2717 - 2743
An efficient and green one-pot synthesis of tetrahydrobenzo[a]xanthenes, 1,8-dioxo-octahydroxanthenes and dibenzo[a,j]xanthenes by Fe3O4@Agar-Ag as nanocatalyst Kimia HoseinzadeSeyed Ali Mousavi-MashhadiAli Shiri Original Article 29 January 2022 Pages: 2745 - 2759
Pharmacophore mapping of the crucial mediators of acetylcholinesterase and butyrylcholinesterase dual inhibition in Alzheimer's disease Fatima Y. AdeowoAhmed A. ElrashedyHezekiel M. Kumalo Original Article 24 January 2022 Pages: 2761 - 2774
Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulations Tejas M. DhameliyaPrinsa R. NagarNormi D. Gajjar Original Article 08 February 2022 Pages: 2775 - 2792
Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer’s disease Suman ManandharRunali SankheK. Sreedhara Ranganath Pai Original Article Open access 11 February 2022 Pages: 2793 - 2811
Eco-friendly and regiospecific intramolecular cyclization reactions of cyano and carbonyl groups in N,N-disubstituted cyanamide Amr H. MoustafaWalaa W. AhmedAmer A. Amer Original Article 27 February 2022 Pages: 2813 - 2823
Cytotoxic effect, enzyme inhibition, and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif Özcan GüleçCüneyt TürkeşŞükrü Beydemir Original Article 09 April 2022 Pages: 2825 - 2845
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability Arkaprava BanerjeeKunal Roy Original Article 29 June 2022 Pages: 2847 - 2862
Synthesis of novel carboxamide- and carbohydrazide-benzimidazoles as selective butyrylcholinesterase inhibitors Ozum OzturkFathima Manaal FaroukKeng Yoon Yeong Original Article 02 July 2022 Pages: 2863 - 2876
Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease Rayala SwethaAnjali SharmaSushil K. Singh Original Article 06 August 2022 Pages: 2877 - 2892
Design, synthesis and molecular docking studies of some 1-(5-(2-fluoro-5-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-3-yl)piperazine derivatives as potential anti-inflammatory agents B. KulkarniK. ManjunathaMohammed B. Alshammari Short Communication 24 November 2021 Pages: 2893 - 2905
Water extract of red mud: an efficient and renewable medium for environmentally benign synthesis of 2-amino-4H-chromenes Snigdha Rani PatraSabyasachi BhuniaDebjit Das Short Communication 23 January 2022 Pages: 2907 - 2914
Therapeutic potential of pyrrole and pyrrolidine analogs: an update N. Jeelan BashaS. M. BasavarajaiahK. Shyamsunder Comprehensive review 25 January 2022 Pages: 2915 - 2937
Recent advances in continuous flow synthesis of heterocycles Shruti GoelMihir KhulbeAbha Kathuria Short review 18 October 2021 Pages: 2939 - 2948
Targeting the cytochrome bc1 complex for drug development in M. tuberculosis: review Mushtaq Ahmad WaniDevendra Kumar Dhaked Short review 11 November 2021 Pages: 2949 - 2965
A review on synthetic account of 1,2,4-oxadiazoles as anti-infective agents Tejas M. DhameliyaShrddhaba J. ChudasmaBhavarth P. Dave Short review 05 January 2022 Pages: 2967 - 2980
A patent review on efficient strategies for the total synthesis of pazopanib, regorafenib and lenvatinib as novel anti-angiogenesis receptor tyrosine kinase inhibitors for cancer therapy Pezhman ShiriSorour RamezanpourWim Dehaen Short review 02 March 2022 Pages: 2981 - 3002