Molecular docking of selected phytoconstituents with signaling molecules of Ultraviolet-B induced oxidative damage Umar MuzafferV. I. PaulN. Rajendra Prasad Original Research 02 December 2017 Article: 17
Impact of protein–ligand solvation and desolvation on transition state thermodynamic properties of adenosine A2A ligand binding kinetics Giuseppe DeganuttiAndrei ZhukovAndrea Bortolato Original Research 20 November 2017 Article: 16
Molecular docking analysis of curcumin analogues against kinase domain of ALK5 Shivananda KandagallaB. S. SharathHanumanthappa Manjunatha Original Research 18 November 2017 Article: 15
Computational chemistry study of toxicity of some m-tolyl acetate derivatives insecticides and molecular design of structurally related products Nnabuk Okon EddyNsikak Bassey Essien Original Research 17 November 2017 Article: 14
In silico screening for identification of pyrrolidine derivatives dipeptidyl peptidase-IV inhibitors using COMFA, CoMSIA, HQSAR and docking studies M. C. SharmaS. JainR. Sharma Original Research 23 October 2017 Article: 13
Antiquorum sensing activity of silver nanoparticles in P. aeruginosa: an in silico study Syed Ghazanfar AliMohammad Azam AnsariAbbas Ali Mahdi Original Research 20 October 2017 Article: 12
Molecular interactions with redox sites and salt bridges modulate the anti-aggregatory effect of flavonoid, tannin and cardenolide moieties against amyloid-beta (1–42) in silico Rafael Vincent M. Manalo Original Research 13 October 2017 Article: 11
Novel dihydropyrimidine derivatives as potential HDAC inhibitors: in silico study Ganapathi ThipparapuRajanna AjumeeraVijayalakshmi Venkatesan Original Research 12 October 2017 Article: 10
Exploration of 3,6-dihydroimidazo(4,5-d)pyrrolo(2,3-b)pyridin-2(1H)-one derivatives as JAK inhibitors using various in silico techniques Radhakrishnan S. JishaLilly AswathyIndira G. Shibi Original Research 12 October 2017 Article: 9
Xeronine structure and function: computational comparative mastery of its mystery David Morakinyo SanniToluwase Hezekiah FatokiAfolabi Clement Akinmoladun Original Research Open access 02 September 2017 Article: 8
Computational approaches to the in vitro antibacterial activity of Allium hirtifolium Boiss against gentamicin-resistant Escherichia coli: focus on ribosome recycling factor Sakar Emad AliKhosrow ChehriIsaac Karimi Original Research Open access 30 August 2017 Article: 7
QSAR modeling, docking and ADMET studies for exploration of potential anti-malarial compounds against Plasmodium falciparum Tabish Qidwai Original Research Open access 19 July 2017 Article: 6
Molecular characterization, modeling, in silico analysis of equine pituitary gonadotropin alpha subunit and docking interaction studies with ganirelix Anuradha BhardwajVarij NayanJitender Singh Original Research Open access 18 July 2017 Article: 5
Molecular docking studies on thirteen fluoroquinolines with human topoisomerase II a and b Ashwini Khanderao JadhavSankunny Mohan Karuppayil Original Research Open access 30 June 2017 Article: 4
Revealing the potency of Annona muricata leaves extract as FOXO1 inhibitor for diabetes mellitus treatment through computational study Dini Sri DamayantiDidik Huswo UtomoChandra Kusuma Original Research Open access 26 June 2017 Article: 3
In silico analysis of Shiga toxins (Stxs) to identify new potential vaccine targets for Shiga toxin-producing Escherichia coli Maryam GolshaniMana OloomiSaeid Bouzari Original Research Open access 22 May 2017 Article: 2
Study of intra–inter species protein–protein interactions for potential drug targets identification and subsequent drug design for Escherichia coli O104:H4 C277-11 Shakhinur Islam MondalZabed MahmudTaisei Kikuchi Original Research Open access 11 April 2017 Article: 1
