1. Designing of disruptor molecules to restrain the protein–protein interaction network of VANG1/SCRIB/NOS1AP using fragment-based drug discovery techniques

   • Suchandra Roy Acharyya
   • Plaboni Sen
   • Siddhartha Sankar Ghosh

   Original Article 01 June 2022 Pages: 989 - 1010

   

2. Design, synthesis and mechanism study of novel natural-derived isoquinoline derivatives as antifungal agents

   • Wei Chen
   • Rui Zhang
   • Simin Lei

   Original Article 06 June 2022 Pages: 1011 - 1022

   

3. Multi-channel GCN ensembled machine learning model for molecular aqueous solubility prediction on a clean dataset

   • Chenglong Deng
   • Li Liang
   • Haichun Liu

   Original Article 23 June 2022 Pages: 1023 - 1035

   

4. Classification models and SAR analysis on HDAC1 inhibitors using machine learning methods

   • Rourou Li
   • Yujia Tian
   • Aixia Yan

   Original Article 23 June 2022 Pages: 1037 - 1051

   

5. Identification of potential matrix metalloproteinase-2 inhibitors from natural products through advanced machine learning-based cheminformatics approaches

   • Ruoqi Yang
   • Guiping Zhao
   • Bin Yan

   Original Article 30 June 2022 Pages: 1053 - 1066

   

6. Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening

   • Md. Nazmus Samdani
   • Niaz Morshed
   • Abul Bashar Mir Md. Khademul Islam

   Original Article 12 June 2022 Pages: 1067 - 1085

   

7. In silico drug repurposing for coronavirus (COVID-19): screening known HCV drugs against the SARS-CoV-2 spike protein bound to angiotensin-converting enzyme 2 (ACE2) (6M0J)

   • Konstantinos G. Kalamatianos

   OriginalPaper 23 June 2022 Pages: 1087 - 1099

   

8. Designing of potent anti-diabetic molecules by targeting SIK2 using computational approaches

   • Prajisha Jayaprakash
   • Jayashree Biswal
   • Jeyaraman Jeyakanthan

   Original Article 21 June 2022 Pages: 1101 - 1121

   

9. Three-dimensional quantitative structural-activity relationship and molecular dynamics study of multivariate substituted 4-oxyquinazoline HDAC6 inhibitors

   • Linan Zhao
   • Le Fu
   • Yuanqiang Wang

   Original Article 29 June 2022 Pages: 1123 - 1140

   

10. Discovery of potential mTOR inhibitors from Cichorium intybus to find new candidate drugs targeting the pathological protein related to the breast cancer: an integrated computational approach

    • Hezha O. Rasul
    • Bakhtyar K. Aziz
    • Arif Kivrak

    Original Article 23 June 2022 Pages: 1141 - 1162

    

11. Pathogenomic in silico approach identifies NSP-A and Fe-IIISBP as possible drug targets in Neisseria Meningitidis MC58 and development of pharmacophores as novel therapeutic candidates

    • Madhavi Joshi
    • Maitree Purohit
    • Amee Krishnakumar

    Original Article 25 July 2022 Pages: 1163 - 1184

    

12. Benzimidazole-linked pyrazolo[1,5-a]pyrimidine conjugates: synthesis and detail evaluation as potential anticancer agents

    • Chandrakant Bagul
    • Garikapati Koteswara Rao
    • Ahmed Kamal

    Original Article 17 September 2022 Pages: 1185 - 1202

    

13. MD simulation-based screening approach identified tolvaptan as a potential inhibitor of Eg5

    • Jomon Sebastian
    • Darpan Raghav
    • Krishnan Rathinasamy

    Original Article 04 July 2022 Pages: 1203 - 1221

    

14. Convenient synthesis of benzothiazinoisoindol-11-ones and benzoindenothiazin-11-ones, and antimicrobial testing thereof

    • Satbir Mor
    • Mohini Khatri

    Original Article 03 August 2022 Pages: 1223 - 1241

    

15. Design, synthesis, crystal structure, and in vitro antibacterial activities of sulfonamide derivatives bearing the 4-aminoquinazoline moiety

    • Suran Wan
    • Nan Wu
    • Xiaoping Bao

    Original Article 02 July 2022 Pages: 1243 - 1254

    

16. Ligand-based in silico identification and biological evaluation of potential inhibitors of nicotinamide N-methyltransferase

    • Unnati Kushavah
    • Lalita Panigrahi
    • Mohammad Imran Siddiqi

    Original Article 06 July 2022 Pages: 1255 - 1269

    

17. A systematic computational study of acridine derivatives through conceptual density functional theory

    • Prabhat Ranjan
    • Brotati Chakraborty
    • Tanmoy Chakraborty

    Original Article 04 July 2022 Pages: 1271 - 1283

    

18. Mono- and di-acylated imidazolidine-2-thione derivatives: synthesis, cytotoxicity evaluation and computational studies

    • Anna Scarsi
    • Marco Ponassi
    • Andrea Spallarossa

    Original Article Open access 22 July 2022 Pages: 1285 - 1295

    

19. Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation

    • Suryaa Manoharan
    • Ajithkumar Balakrishnan
    • Ekambaram Perumal

    Original Article 13 July 2022 Pages: 1297 - 1308

    

20. Natural flavonoids effectively block the CD81 receptor of hepatocytes and inhibit HCV infection: a computational drug development approach

    • Dipta Dey
    • Partha Biswas
    • Bonglee Kim

    Original Article 12 July 2022 Pages: 1309 - 1322

    

21. Validation of catalytic site residues of Ubiquitin Specific Protease 2 (USP2) by molecular dynamic simulation and novel kinetics assay for rational drug design

    • Shafi Ullah
    • Muhammad Junaid
    • Abdul Wadood

    Original Article 06 August 2022 Pages: 1323 - 1332

    

22. Matrix factorization with denoising autoencoders for prediction of drug–target interactions

    • Seyedeh Zahra Sajadi
    • Mohammad Ali Zare Chahooki
    • Sajjad Gharaghani

    Original Article 23 July 2022 Pages: 1333 - 1343

    

23. Rational synthesis, anticancer activity, and molecular docking studies of novel benzofuran liked thiazole hybrids

    • Sanjay D. Hadiyal
    • Jaydeep N. Lalpara
    • H. S. Joshi

    Original Article 19 July 2022 Pages: 1345 - 1357

    

24. Identification of bicyclic compounds that act as dual inhibitors of Bcl-2 and Mcl-1

    • Abhay Uthale
    • Aarti Anantram
    • Tanuja Teni

    Original Article 31 July 2022 Pages: 1359 - 1374

    

25. A novel approach for assessment of antitrypanosomal activity of sesquiterpene lactones through additive and non-additive molecular structure parameters

    • Mohammad Hossein Keshavarz
    • Zeinab Shirazi
    • Faezeh Sayehvand

    Original Article 17 July 2022 Pages: 1375 - 1384

    

26. Diastereo- and regioselective petasis aryl and allyl boration of ninhydrins towards synthesis of functionalized indene-diones and dihydrobenzoindeno-oxazin-ones

    • Ayon Sengupta
    • Suvendu Maity
    • Chhanda Mukhopadhyay

    Original Article 01 August 2022 Pages: 1385 - 1400

    

27. Efficient method for the synthesis of novel methyl 4-cinnolinecarboxylate

    • Ali Akbari
    • Muhammad Saleh Faryabi
    • Ravi Tomar

    Original Article 21 July 2022 Pages: 1401 - 1408

    

28. Ultrasound-promoted convenient and ionic liquid [BMIM]BF₄ assisted green synthesis of diversely functionalized pyrazolo quinoline core via one-pot multicomponent reaction, DFT study and pharmacological evaluation

    • Dipakkumar D. Chudasama
    • Manan S. Patel
    • Kesur R. Ram

    Original Article 01 August 2022 Pages: 1409 - 1425

    

29. Design and synthesis of novel quinazolinyl-bisspirooxindoles as potent anti-tubercular agents: an ultrasound-promoted methodology

    • Bhargava Sai Allaka
    • Srinivas Basavoju
    • Gamidi Rama Krishna

    Original Article 06 August 2022 Pages: 1427 - 1436

    

30. Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology

    • Ye-Ru Tan
    • Yu Lu

    Original Article 06 August 2022 Pages: 1437 - 1457

    

31. Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite

    • Anamika Singh Gaur
    • Lijo John
    • G. Narahari Sastry

    Original Article 04 August 2022 Pages: 1459 - 1468

    

32. Efficient Suzuki coupling over novel magnetic nanoparticle: Fe₃O₄/L-(+)-tartaric acid/Pd(0)

    • Sajad Mohammadian Souri
    • Esmaiel Eidi
    • Mohamad Zaman Kassaee

    Original Article 24 August 2022 Pages: 1469 - 1479

    

33. KOtBu-catalysed α-homoallylic alkylation of acyclic amides with 1-aryl-1,3-dienes

    • Yunfei Xiang
    • Ruisheng Du
    • Dong Xing

    Short Communication 24 August 2022 Pages: 1481 - 1487

    

34. The impact of counterions in biological activity: case study of antibacterial alkylguanidino ureas

    • Claudia Ardino
    • Filomena Sannio
    • Ilaria D’Agostino

    Short Communication 29 August 2022 Pages: 1489 - 1499

    

35. Quinolone: a versatile therapeutic compound class

    • Phelelisiwe S. Dube
    • Lesetja J. Legoabe
    • Richard M. Beteck

    Short Review 17 December 2022 Pages: 1501 - 1526

    

36. Correction to: Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation

    • Ravi S. Manhas
    • Harshita Tiwari
    • Asha Chaubey

    Correction 29 August 2022 Pages: 1527 - 1527

37. Retraction Note: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy

    • Amgad M. Rabie

    Retraction Note 03 September 2022 Pages: 1529 - 1529