Reverse vaccinology method was used to predict the monovalent peptide vaccine candidate to produce antibodies for therapeutic purpose and to predict tetravalent vaccine candidate to act as a common vaccine to cover al...Reverse vaccinology method was used to predict the monovalent peptide vaccine candidate to produce antibodies for therapeutic purpose and to predict tetravalent vaccine candidate to act as a common vaccine to cover all the dengue virus serotypes. Envelope（E）-proteins of DENV-1-4 serotypes were used for vaccine prediction using NCBI,Uniprot/Swissprot, Swiss-prot viewer, VaxiJen V2.0, TMHMM, BCPREDS, Propred-1, Propred and MHC Pred. Eproteins of DENV-1-4 serotypes were identified as antigen from which T cell epitopes, through B cell epitopes, were predicted to act as peptide vaccine candidates. Each selected T cell epitope of E-protein was confirmed to act as vaccine and to induce complementary antibody against particular serotype of dengue virus. Chimeric tetravalent vaccine was formed by the conjugation of four vaccines, each from four dengue serotypes to act as a common vaccine candidate for all the four dengue serotypes. It can be justifiably concluded that the monovalent 9-mer T cell epitope for each DENV serotype can be used to produce specific antibody against dengue virus and a chimeric common tetravalent vaccine candidate to yield a comparative vaccine to cover any of the four dengue virus serotype. This vaccine is expected to be highly immunogenic against dengue fever.展开更多
Background:Hepatitis B virus(HBV)has affected over 300 million people worldwide which causes to induce mostly liver disease and liver cancer.It is a member of the family Hepadnaviridae which is a small DNA virus with ...Background:Hepatitis B virus(HBV)has affected over 300 million people worldwide which causes to induce mostly liver disease and liver cancer.It is a member of the family Hepadnaviridae which is a small DNA virus with unusual characters like retroviruses.Generally,hepatoprotective drugs provoke some side effects in human beings.For the reason,this study aims to identify alternative drug molecules from the natural source of medicinal plants with smaller quantity of side effects than those conventional drugs in treating HBV.Methods:We developed computational methods for calculating drug and target binding resemblance using the Maestro v10.2 of Schrodinger suite.The target and ligand molecules were obtained from recognized databases.Ligand molecules of 40 phytoconstituents were retrieved from variety of plants after we executed crucial analyses such as molecular docking and absorption,distribution,metabolism,and excretion(ADME)analysis.Results:In the docking analysis,the natural analogues repandusinic acid showed better docking scores of-14.768 with good binding contacts.The remaining bioactive molecules corilagin,furosin,nirurin,iso-quercetin and gallocatechin also showed better docking scores.Conclusions:This computational analysis reveals that repandusinic acid is a suitable drug candidate for HBV.Therefore,we recommend that this analogue is suitable in further exploration using in vitro studies.展开更多
基金the DST-SERB (SB/YS/ LS-109/2014) for providing financial assistance in this projectthe management of A.V.V.M.Sri Pushpam College (Autonomous), Poondi,for providing them necessary facilities and support to carry out this work
文摘Reverse vaccinology method was used to predict the monovalent peptide vaccine candidate to produce antibodies for therapeutic purpose and to predict tetravalent vaccine candidate to act as a common vaccine to cover all the dengue virus serotypes. Envelope（E）-proteins of DENV-1-4 serotypes were used for vaccine prediction using NCBI,Uniprot/Swissprot, Swiss-prot viewer, VaxiJen V2.0, TMHMM, BCPREDS, Propred-1, Propred and MHC Pred. Eproteins of DENV-1-4 serotypes were identified as antigen from which T cell epitopes, through B cell epitopes, were predicted to act as peptide vaccine candidates. Each selected T cell epitope of E-protein was confirmed to act as vaccine and to induce complementary antibody against particular serotype of dengue virus. Chimeric tetravalent vaccine was formed by the conjugation of four vaccines, each from four dengue serotypes to act as a common vaccine candidate for all the four dengue serotypes. It can be justifiably concluded that the monovalent 9-mer T cell epitope for each DENV serotype can be used to produce specific antibody against dengue virus and a chimeric common tetravalent vaccine candidate to yield a comparative vaccine to cover any of the four dengue virus serotype. This vaccine is expected to be highly immunogenic against dengue fever.
文摘Background:Hepatitis B virus(HBV)has affected over 300 million people worldwide which causes to induce mostly liver disease and liver cancer.It is a member of the family Hepadnaviridae which is a small DNA virus with unusual characters like retroviruses.Generally,hepatoprotective drugs provoke some side effects in human beings.For the reason,this study aims to identify alternative drug molecules from the natural source of medicinal plants with smaller quantity of side effects than those conventional drugs in treating HBV.Methods:We developed computational methods for calculating drug and target binding resemblance using the Maestro v10.2 of Schrodinger suite.The target and ligand molecules were obtained from recognized databases.Ligand molecules of 40 phytoconstituents were retrieved from variety of plants after we executed crucial analyses such as molecular docking and absorption,distribution,metabolism,and excretion(ADME)analysis.Results:In the docking analysis,the natural analogues repandusinic acid showed better docking scores of-14.768 with good binding contacts.The remaining bioactive molecules corilagin,furosin,nirurin,iso-quercetin and gallocatechin also showed better docking scores.Conclusions:This computational analysis reveals that repandusinic acid is a suitable drug candidate for HBV.Therefore,we recommend that this analogue is suitable in further exploration using in vitro studies.
