Forthcoming and Online First Articles

International Journal of Computational Biology and Drug Design

International Journal of Computational Biology and Drug Design (IJCBDD)

Forthcoming articles have been peer-reviewed and accepted for publication but are pending final changes, are not yet published and may not appear here in their final order of publication until they are assigned to issues. Therefore, the content conforms to our standards but the presentation (e.g. typesetting and proof-reading) is not necessarily up to the Inderscience standard. Additionally, titles, authors, abstracts and keywords may change before publication. Articles will not be published until the final proofs are validated by their authors.

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International Journal of Computational Biology and Drug Design (3 papers in press)

Regular Issues

  • Importance of safety maintenance of the survived with recent former infection experience during a pandemic syndrome episode: A Study by Difference Equation Approach   Order a copy of this article
    by Subhasis Bhattacharya, Suman Paul, Sudip Mukherjee 
    Abstract: During the outbreak of a highly infectious disease conceded by a virus, handling of healthcare catastrophe is the most momentous part. Any type of known or unknown relaxation may generate enormous loss in terms of population. Present study consider the concern that survived one who has some fresh former infection history can be fingered with appropriate care throughout the syndrome period otherwise a huge harm can be advent by the state. The study follow difference equation modelling considering two aspects where the survived with former infection history handled with care and not reckoned as a part of sustained population and the other is they encompassed with the general population category. The study considers an example of a hypothetical state with some give infection rate, death rate and quarantine rate. By using R- programme language the study observes that proper care for such group of population is very significant to reduce the situation like human loss.
    Keywords: Infectious disease; SARS-CoV-2; 2019-nCov; Difference Equation; Survived from the infected; Quarantine rate; Death Rate.

  • Virtual Screening Integrating Ligand Based and Structure Based Models followed by Pharmacokinetic Study for the Identification of COX-2 Inhibitor Leads   Order a copy of this article
    by Divya V 
    Abstract: Cyclooxygenase-2 (COX-2) inhibitors prevent the cyclooxygenase pathways from producing the inflammatory mediators COX-2. Using Quantitative Structure Activity Relationship (QSAR) development, virtual screening, and molecular docking approaches, 10 intriguing COX-2 inhibitors were found in the current study from a series of 1023 compounds, comprising compound 50 analogues. One statistical model was adopted for COX-2 inhibition with R2 = 0.8382 and Q2 = 0.7998. Docking studies were performed to quantify the binding affinity of eligible query compounds towards COX-2 protein and to uncover the specific interactions that take place between ligands and the protein they are trying to bind to using Celecoxib as reference. There were found to be powerful hydrogen bonding interactions between the target molecule and ligand molecules. The pharmacokinetic features using ADMET investigation revealed that molecules VS309, VS313, VS315, VS316, VS317, VS325 and VS326 were said to be taken as best molecules without any hazardous impact.
    Keywords: COX-2 Inhibitors; QSAR; Virtual screening; molecular docking; pharmacokinetic analysis.
    DOI: 10.1504/IJCBDD.2024.10064371
     
  • Algorithms to Compare Pentagonal Pyramidal/ Bipyramidal Metal Complexes on Proteins Structure   Order a copy of this article
    by Swati Adhikari, Parthajit Roy 
    Abstract: The task of identifying the inherent features of a coordination complex by comparing two such complexes is not trivial as such complexes may have different geometries. For obtaining deviation statistics due to such comparison in which function of one complex is known and the other is unknown, on protein's structure, in this study one algorithm has been proposed that is capable of comparing two complexes in which pair of structure possesses pentagonal pyramidal/bipyramidal geometries. The proposed algorithm applies some mathematical transformations on both of the comparing structures so that minimum mean square error (MSE) will be produced due to their deviations and produces various statistical reports that will be beneficial for researchers from different fields of studies. To evaluate the performance of the proposed model, total 38 pentagonal pyramidal calcium binding sites and 254 pentagonal bipyramidal calcium and iron binding sites on protein's structure have been tested.
    Keywords: Algorithms for Bioinformatics; Coordination Complex; Shape of Coordination Complex; Metalloprotein; VSEPR Theory.
    DOI: 10.1504/IJCBDD.2024.10064948
     

 

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