First Authors Contribution-Chemical Informatics


            First Authors Contribution-Chemical Informatics

 Journal of Chemical Informatics (imedpub Publishing S.L) has announced almost 50 percent discount on article processing charge to commemorate.

The Editorial Board of Journal Chemical Informatics is overwhelmed by the response and eagerness of the academic and research contributors to publish with the journal and take part in the year-long celebrations. During this year we look forward to taking some initiatives that would encourage and reward our prospective audience which include clinicians, research scientists, decision-makers and a range of professionals in the healthcare community.

The First author submitted his Manuscript to our esteemed journal is Rosivaldo S. Borges and his contribution means a lot to our journal.. now our journal is with 8th volume and we would like to invite the eminent researchers to contribute to our journal which would enhance our journal scope.

Article Title: Structural Features on Polymorphism of Diclofenac Acid

Authors: Borges RS, Carvalho ES, Gabriel S Cabral, Tainá G Barros, Carlos A L Barros, Agnaldo S Carneiro



In this report, three dimensional structure of lanosterol 14-α demethylase (CYP51) protein of Candida albicans was modeled and used for docking studies with eighteen synthetic triazole derivatives.



The model was generated by multiple threading alignment and iterative structure assembly simulation by I-TASSER and validated by Ramachandran plot using PROCHECK and MolProbity servers. The eighteen 1,2,3-triazole compounds were previously synthesized using two different synthetic routes by our research group in the search of new antifungal agents. The binding affinity and interaction of all triazole compounds with predicted model of CYP51 were determined by AutoDock Vina.



I-TASSER generated five models in which Model 1 was selected as best predicted structure on the basis of C-score 1.30, TM-score 0.89 ± 0.07, and RMSD 4.7 ± 3.1 Å. It showed 89.2% residues in most favoured region and 7.1% residues in additional allowed regions. Docking results showed that all the derivatives have good binding energy in the range -9.8 to -7.4 kcal/mol. Moreover, compound NT- 03 (-9.8 kcal/mol) was found as best inhibitor as it binds nicely into the active site of the enzyme.



The study suggests that I-TASSER is very easy and reliable tool for three dimensional structure predictions. The N-atom in quinoline ring of compound NT- 03 involved in the additional interaction with predicted model of CYP51. Finally, I-TASSER might be used as an important tool in drug designing process in search of more effective therapies.


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