1. Molecular modeling of a series of dehydroquinate dehydratase type II inhibitors of Mycobacterium tuberculosis and design of new binders

   • Paulo H. de S. Miranda
   • Estela M. G. Lourenço
   • Euzébio G. Barbosa

   Original Article 09 December 2019 Pages: 1 - 12

   

2. Identification and molecular modeling of new quinolin-2-one thiosemicarbazide scaffold with antimicrobial urease inhibitory activity

   • Mohammed A. I. Elbastawesy
   • Yaseen A. M. M. El-Shaier
   • Gamal El-Din A. Abuo-Rahma

   Original Article 08 January 2020 Pages: 13 - 27

   

3. Unexpected regio- and stereoselective [4 + 3] cycloaddition reaction of azomethine ylides with benzylidene thiazolidinediones: synthesis of pharmacologically active spiroindoline oxazepine derivatives and theoretical study

   • Mahboobeh Zahedifar
   • Behjat Pouramiri
   • Abdollah Ramzani Ghara

   Original Article 21 December 2019 Pages: 29 - 43

   

4. Novel amide derivatives of 3-phenylglutaric acid as potent soluble epoxide hydrolase inhibitors

   • Elham Rezaee
   • Somayeh Minaei Amrolah
   • Sayyed Abbas Tabatabai

   Original Article 23 December 2019 Pages: 45 - 53

   

5. Dihydroquinoline derivative as a potential anticancer agent: synthesis, crystal structure, and molecular modeling studies

   • W. F. Vaz
   • J. M. F. Custodio
   • H. B. Napolitano

   Original Article 03 January 2020 Pages: 55 - 66

   

6. Fe₃O₄@C@OSO₃H as an efficient, recyclable magnetic nanocatalyst in Pechmann condensation: green synthesis, characterization, and theoretical study

   • Zahra Samiei
   • Somayeh Soleimani-Amiri
   • Zahra Azizi

   Original Article 11 January 2020 Pages: 67 - 86

   

7. Predictive QSAR modeling for the antioxidant activity of natural compounds derivatives based on Monte Carlo method

   • Shahin Ahmadi
   • Hosein Ghanbari
   • Neda Azimi

   Original Article 13 January 2020 Pages: 87 - 97

   

8. Regioselective and stereoselective synthesis of epithiomethanoiminoindeno[1,2-b]furan-3-carbonitrile: heterocyclic [3.3.3]propellanes

   • Alaa A. Hassan
   • Nasr K. Mohamed
   • Martin Nieger

   Original Article 09 January 2020 Pages: 99 - 108

   

9. Expedient synthesis of novel antibacterial hydrazono-4-thiazolidinones under catalysis of a natural-based binary ionic liquid

   • Maedeh Saeedi Mirakmahaleh
   • Kurosh Rad-Moghadam
   • Soroush Falakro

   Original Article 14 January 2020 Pages: 109 - 119

   

10. A catalyst-free approach to synthesis of spiroacenaphthylene-pyranopyrazole derivatives in water media

    • Zeinab Amiri
    • Mohammad Bayat

    Original Article 29 January 2020 Pages: 121 - 129

    

11. A facile and efficient multicomponent ultrasound-assisted “on water” synthesis of benzodiazepine ring

    • Suresh Kumar Maury
    • Dhirendra Kumar
    • Sundaram Singh

    Original Article 10 January 2020 Pages: 131 - 142

    

12. Biology-oriented drug synthesis (BIODS), in vitro urease inhibitory activity, and in silico studies on ibuprofen derivatives

    • Faiza Seraj
    • Kanwal
    • Shahnaz Perveen

    Original Article 21 January 2020 Pages: 143 - 157

    

13. Design, synthesis and antifungal activity of (E)-3-acyl-5-(methoxyimino)-1,5-dihydrobenzo[e][1,2]oxazepin-4(3H)-one analogues

    • Dongyan Yang
    • Haixia Wang
    • Tatiana V. Glukhareva

    Original Article 21 January 2020 Pages: 159 - 169

    

14. Novel metal complexes containing 6-methylpyridine-2-carboxylic acid as potent α-glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking

    • Davut Avcı
    • Sümeyye Altürk
    • Necmi Dege

    Original Article 21 January 2020 Pages: 171 - 189

    

15. Antibacterial evaluation and molecular docking studies of pyrazole–thiosemicarbazones and their pyrazole–thiazolidinone conjugates

    • Oluwakemi Ebenezer
    • Ashona Singh-Pillay
    • Parvesh Singh

    Original Article 21 February 2020 Pages: 191 - 204

    

16. Diversity-oriented synthesis and antifungal activities of novel pimprinine derivative bearing a 1,3,4-oxadiazole-5-thioether moiety

    • Zi-Long Song
    • Yun Zhu
    • Ming-Zhi Zhang

    Original Article 13 February 2020 Pages: 205 - 221

    

17. Molecular docking studies, biological evaluation and synthesis of novel 3-mercapto-1,2,4-triazole derivatives

    • Javad Ghanaat
    • Mohammad A. Khalilzadeh
    • Daryoush Zareyee

    Original Article 17 February 2020 Pages: 223 - 232

    

18. Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology

    • Jiu-wang Yu
    • Hong-wei Yuan
    • Leng-ge Si

    Original Article Open access 04 March 2020 Pages: 233 - 248

    

19. Polarizability: a promising descriptor to study chemical–biological interactions

    • Hiteshi Tandon
    • Prabhat Ranjan
    • Vandana Suhag

    Original Article 07 March 2020 Pages: 249 - 262

20. Design of potential anti-tumor PARP-1 inhibitors by QSAR and molecular modeling studies

    • Zeinab Abbasi-Radmoghaddam
    • Siavash Riahi
    • Mohammad Mohammadi-Khanaposhtanai

    Original Article 05 March 2020 Pages: 263 - 277

    

21. Synthesis, biological evaluation, theoretical investigations, docking study and ADME parameters of some 1,4-bisphenylhydrazone derivatives as potent antioxidant agents and acetylcholinesterase inhibitors

    • Imene Amine Khodja
    • Houssem Boulebd

    Original Article 07 March 2020 Pages: 279 - 290

    

22. Design, synthesis, and molecular docking studies of new [1,2,4]triazolo[4,3-a]quinoxaline derivatives as potential A2B receptor antagonists

    • Hany G. Ezzat
    • Ashraf H. Bayoumi
    • Hamada S. Abulkhair

    Original Article 12 March 2020 Pages: 291 - 306

    

23. Investigation of the cytotoxicity of bioinspired coumarin analogues towards human breast cancer cells

    • Leonidas Gkionis
    • Eleni Kavetsou
    • Annalisa Tirella

    Original Article Open access 23 April 2020 Pages: 307 - 321

    

24. Application of nitrogen-rich porous organic polymer for the solid-phase synthesis of 2-amino-4H-benzo[b]pyran scaffolds using ball milling process

    • Lia Zaharani
    • Nader Ghaffari Khaligh
    • Mohd Rafie Johan

    Original Article 02 May 2020 Pages: 323 - 332

    

25. Ellagic acid and human cancers: a systems pharmacology and docking study to identify principal hub genes and main mechanisms of action

    • Hamid Cheshomi
    • Ahmad Reza Bahrami
    • Maryam M. Matin

    Original Article 14 May 2020 Pages: 333 - 349

    

26. Structure-based drug design, synthesis and screening of MmaA1 inhibitors as novel anti-TB agents

    • Hymavathi Veeravarapu
    • Vasavi Malkhed
    • Murali Krishna Kumar Muthyala

    Original Article 12 June 2020 Pages: 351 - 366

    

27. Discovery of new small-molecule cyclin-dependent kinase 6 inhibitors through computational approaches

    • Xiaojiao Luo
    • Yu Zhao
    • Jun He

    Original Article 08 August 2020 Pages: 367 - 382

    

28. Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach

    • Ashish M. Kanhed
    • Dushyant V. Patel
    • Mange Ram Yadav

    Original Article 31 July 2020 Pages: 383 - 401

    

29. Unravelling the anticancer potency of 1,2,4-triazole-N-arylamide hybrids through inhibition of STAT3: synthesis and in silico mechanistic studies

    • Abdallah Turky
    • Ashraf H. Bayoumi
    • Hamada S. Abulkhair

    Original Article 23 August 2020 Pages: 403 - 420

    

30. Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation

    • Chirag N. Patel
    • Sivakumar Prasanth Kumar
    • Rakesh M. Rawal

    Original Article 29 September 2020 Pages: 421 - 433

    

31. Synthesis, characterization, antibacterial evaluation, 2D-QSAR modeling and molecular docking studies for benzocaine derivatives

    • Israa Taha
    • Eman M. Keshk
    • Ahmed Fekri

    Original Article 25 September 2020 Pages: 435 - 459

    

32. Synthesis of 3,3′-methylenebis(4-hydroxyquinolin-2(1H)-ones) of prospective anti-COVID-19 drugs

    • Ashraf A. Aly
    • Alaa A. Hassan
    • Sara M. Mostafa

    Original Article 14 September 2020 Pages: 461 - 471

    

33. Synthesis of 1,2,3-triazolyl nucleoside analogues and their antiviral activity

    • Olga V. Andreeva
    • Bulat F. Garifullin
    • Vladimir E. Kataev

    Original Article 15 September 2020 Pages: 473 - 490

    

34. The evaluation of 1-tetralone and 4-chromanone derivatives as inhibitors of monoamine oxidase

    • Stephanus J. Cloete
    • Clarina I. N’Da
    • Jacobus P. Petzer

    Original Article 24 September 2020 Pages: 491 - 507

    

35. Electro-organic synthesis of tetrahydroimidazo[1,2-a]pyridin-5(1H)-one via a multicomponent reaction

    • Mohammad Reza Asghariganjeh
    • Ali Asghar Mohammadi
    • Somayeh Makarem

    Short Communication 09 January 2020 Pages: 509 - 516

    

36. Targeting the menaquinol binding loop of mycobacterial cytochrome bd oxidase

    • Amaravadhi Harikishore
    • Sherilyn Shi Min Chong
    • Gerhard Grüber

    Short Communication 14 January 2020 Pages: 517 - 524

    

37. Flexible multidentate benzyldiamine derivatives with high affinity for β-amyloid in cerebral amyloid angiopathy

    • Yujia He
    • Tingting Fu
    • Jianhua Jia

    Short Communication 14 May 2020 Pages: 525 - 533

    

38. Synthetic strategies, SAR studies, and computer modeling of indole 2 and 3-carboxamides as the strong enzyme inhibitors: a review

    • Gholamabbas Chehardoli
    • Asrin Bahmani

    Comprehensive review 12 May 2020 Pages: 535 - 550

    

39. Rational approaches for the design of various GABA modulators and their clinical progression

    • Kavita Bhagat
    • Jatinder V. Singh
    • Preet Mohinder S. Bedi

    Comprehensive review 13 March 2020 Pages: 551 - 601

    

40. Most recent strategies targeting estrogen receptor alpha for the treatment of breast cancer

    • Nitish Kumar
    • Harmandeep Kaur Gulati
    • Preet Mohinder Singh Bedi

    Comprehensive review 04 September 2020 Pages: 603 - 624

    

41. Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to

    • Probir Kumar Ojha
    • Supratik Kar
    • Jerzy Leszczynski

    Comprehensive review 02 September 2020 Pages: 625 - 659