Design, synthesis and fungicidal evaluation of novel psoralen derivatives containing sulfonohydrazide or acylthiourea moiety Jingyue DongKun LiZhijin Fan Original Article 06 June 2022 Pages: 571 - 588
Design and synthesis of novel 2,2-dimethylchromene derivatives as potential antifungal agents Yong LiBilan LuoLei Tang Original Article 31 May 2022 Pages: 589 - 601
Repositioning of experimentally validated anti-breast cancer peptides to target FAK-PAX complex to halt the breast cancer progression: a biomolecular simulation approach Abbas KhanShengzhou ShanDong-Qing Wei Original Article 30 May 2022 Pages: 603 - 618
Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation Ravi S. ManhasHarshita TiwariAsha Chaubey Original Article 27 May 2022 Pages: 619 - 633
Molecular dynamic simulations reveal anti-SARS-CoV-2 activity of mitocurcumin by potentially blocking innate immune evasion proteins NSP3 and NSP16 Debojyoti PalRahul CheckerSantosh K. Sandur Original Article 10 May 2022 Pages: 635 - 649
External oxidant-free and transition metal-free synthesis of 5-amino-1,2,4-thiadiazoles as promising antibacterials against ESKAPE pathogen strains Anton ShetnevMarina TarasenkoLiudmila A. Kraeva Original Article 31 May 2022 Pages: 651 - 666
Efficient regioselective five-component synthesis of novel thiazolo[3,2-a]pyridine carbohydrazides and oxazolo[3,2-a]pyridine carbohydrazides Hadiseh RouzbanMohammad BayatHajar Hosseini Original Article 19 May 2022 Pages: 667 - 678
Synthesis, spectral analysis, DFT calculations, biological potential and molecular docking studies of indole appended pyrazolo-triazine S. M. BasavarajaiahG. Y. NageshPooja Srinivas Original Article 10 May 2022 Pages: 679 - 693
Monoclonal antibody designed for SARS-nCoV-2 spike protein of receptor binding domain on antigenic targeted epitopes for inhibition to prevent viral entry Zainularifeen AbduljaleelNaiyer ShahzadShaheer M. Malik Original Article 26 May 2022 Pages: 695 - 708
Evaluation of xanthene-appended quinoline hybrids as potential leads against antimalarial drug targets R. Jesu Jaya SudanJ. Lesitha Jeeva KumariV. Vijayakumar Original Article 18 May 2022 Pages: 709 - 727
High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases Satyendra SinghKetan KumarVijay Kumar Prajapati Original Article 28 May 2022 Pages: 729 - 751
Exploration of 4-aminopyrrolo[2,3-d]pyrimidine as antitubercular agents Omobolanle Janet JesumorotiRichard M. BeteckLesetja J. Legoabe Original Article 22 May 2022 Pages: 753 - 765
Syntheses, in vitro, and in silico studies of rhodanine-based schiff bases as potential α-amylase inhibitors and radicals (DPPH and ABTS) scavengers Samuel Attah EguIrfan AliZaheer Ul-Haq Original Article 23 May 2022 Pages: 767 - 791
Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase Khurshid JalalKanwal KhanZarrin Basharat Original Article 14 June 2022 Pages: 793 - 810
Aryl-n-hexanamide linked enaminones of usnic acid as promising antimicrobial agents Pavan Kumar BangaloreRavi Kumar PedapatiSrinivas Kantevari Original Article 24 May 2022 Pages: 811 - 836
A diastereoselective three-component reaction for the assembly of succinimide and isatin hybrid molecules with potent anticancer activities Haoxuan YuanYinfeng GuoWenhao Hu Original Article 06 June 2022 Pages: 837 - 843
Synthesis of dihydrofuran-3-one and 9,10-phenanthrenequinone hybrid molecules and biological evaluation against colon cancer cells as selective Akt kinase inhibitors Jingjing HuangYufei ChenXinfang Xu Original Article 25 June 2022 Pages: 845 - 855
Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology Dipta DeyRajib HossainBonglee Kim Original Article 31 May 2022 Pages: 857 - 871
PTSA-catalyzed selective synthesis and antibacterial evaluation of 1,2-disubstituted benzimidazoles Jiaxu FuYuandong YueYumin Zhang Original Article 19 June 2022 Pages: 873 - 887
Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach Monika VermaAjay ThakurRuchi Bharti Original Article 03 July 2022 Pages: 889 - 900
Microwave-assisted synthesis, spectroscopic characterization, and biological evaluation of fused thieno[2,3-d]pyrimidines as potential anti-cancer agents targeting EGFRWT and EGFRT790M Moustafa O. AboelezMoumen S. KamelMahmoud Abd El Aleem Ali El-Remaily Original Article 03 July 2022 Pages: 901 - 917
Natural halloysite nanotubes as an efficient catalyst in strecker reaction: the synthesis of α-amino nitriles under solvent-free conditions Seyed Ali Mousavi-MashhadiAli Shiri Original Article 08 July 2022 Pages: 919 - 929
Interactions between HIV protease inhibitor ritonavir and human DNA repair enzyme ALKBH2: a molecular dynamics simulation study Unnikrishnan Paruthiyezhath ShajiNikhil TutiMonisha Mohan Short Communication 11 May 2022 Pages: 931 - 938
Creation of targeted compound libraries based on 3D shape recognition Andrii KyrylchukIryna KravetsMykola Protopopov Short Communication 24 May 2022 Pages: 939 - 949
Synthesis of fused polycyclic β-carboline derivatives using Ugi-4CR followed by cascade cyclization Vipin KumarAnjali SaxenaBiswajit Saha Short Communication 02 June 2022 Pages: 951 - 957
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system Vertika GautamAnand GauravVaishali M. Patil Comprehensive review 11 July 2022 Pages: 959 - 985
Correction to: Outliers in SAR and QSAR: 4. effects of allosteric protein–ligand interactions on the classical quantitative structure–activity relationships Ki Hwan Kim Correction 16 August 2022 Pages: 987 - 987
