SM Bioinformatics, Genomics and Proteomics

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Insilico Molecular Docking of Some Isolated Selected Compounds of Phoenix sylvestris (L.) for Analgesic Activity

Khejur palm (Phoenix sylvestris L. Roxb.) sometimes called the date palm is a very important and well-known source of sugar and is one of the most popular palms of Bangladesh. It is used to treat back pain, toothache, headache, arthritis, nervous debility and as a sedative. Our aim of the study to performed molecular docking studies to identify potential binding affinities of the phytocompounds from Phoenix sylvestris, namely 2, 3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one and 2,4-Di-tert-butyl phenol COX-1 and COX-2 for searching of the lead molecule against pain. A wide range of docking score found during molecular docking by Schrodinger. 2, 3-Dihydro-3,5-dihydroxy 6-methyl-4H-pyran-4-one showed the docking score -5.393 kJ/mol against COX-1 & 2,4-Di-tert-butyl phenol showed the docking score -7.692 kj/ mol against COX-2. Between all the compounds 2, 3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one showed the best docking score towards COX-1 & 2,4-Di-tert-butyl phenol showed the best docking score towards COX-2. So, 2, 3-Dihydro-3,5-dihydroxy-6-methyl 4H-pyran-4-one and 2,4-Di-tert-butyl phenol is the best compound respectively for COX-1and COX-2 enzyme inhibition, as it possessed the best value in Molecular Docking. Further, in vivo investigation need to identify COX-1& COX-2 enzyme inhibitory activity of isolated compounds from Phoenix sylvestris.

Ajoy Roy¹, Milonuzzaman MD², Faisal Bin Kader¹, Ameerul Islam¹, Khurshed Alam¹, Jahid Hasan¹, Salman Faisal³, Asaduzzaman MDS¹, Mahbubur Rahman⁴, and Mohuya Majumder⁵*


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Protein Modelling and Binding Analysis of HLA-DR Promiscuous T cell Epitopes from Pfs-25 Ookinete Surface Antigen

Plasmodium falciparum the agent of malignant form of malaria and in particularly its ability to generate mutant variants makes it a successful pathogen. Due to the increasing drug resistance problem, an effective malaria vaccine is highly desirable. Peptide based vaccine can also be utilized to control malaria but HLA polymorphism is major hurdle in development of peptide based vaccine. Nevertheless promiscuous peptides which have potential to bind with more than one HLA alleles can be utilized to develop vaccine against malaria. Identification of an appropriate T-cell epitope for activation of immune system is of great importance before a strategy for development or trial of malaria vaccine is formulated. In the present study five different in silico tools were employed to predict promiscuous peptides by using protein sequence of promoter region of Pfs-25 gene. A total 303 peptides were predicted and by adopting different selection criteria’s only 4 peptides were selected for 3D homology modelling. The constructed 3D models of promiscuous peptides and HLA-alleles were further utilized to test for their binding affinity towards HLA alleles by means of peptide protein docking analysis. Docking analysis of these four potential vaccine candidate epitopes revealed that the promiscuous peptide P9 (FLCFLQFIHFFRYLF) showed highest docking affinity with all HLA-alleles and this epitopic region may be utilize as potential vaccine candidate antigen for development of peptide based vaccine against P. falciparum.

Khan N¹,³, Farooq U¹,², Chauhan S¹, Amir Khan², and Azhar Khan¹*