Construction Of The Virtual Library Of Nanobody And Realization Of Virtual Screening Of Nanobody Of 3-Methyl-Quinoline-2-Carboxylic Acid

Objective This study combined the current situation of food additives and agricultural and veterinary drug residues in China that still exceed the standard,and constructed a virtual library of camel-derived nanobodies with the help of a supercomputer.Good solubility,high tolerance,etc.On the other hand,the computational biology method is used in the virtual screening process,which can reflect the actual situation of antibodies more quickly and as much as possible.The fields of food safety testing,environmental monitoring,drug design and clinical testing have broad application prospects and development significance.Method This study is based on camel-derived nanobodies.Isolate lymphocytes from the peripheral blood of the jugular vein of adult camels,obtain antibody sequences by high-throughput sequencing,and use the online homology modeling website Swiss-model to establish a 3D model of nanobodies.Construct a nano antibody virtual library,select olaquindox metabolite3-methylquinoxaline-2-carboxylic acid as a target small molecule for virtual screening,use Python and Autodock Vina to achieve batch molecular docking and fraction extraction.National Supercomputer,Gromacs molecular dynamics simulation of the docking results,and interaction analysis using analysis software such as Pymol,Lig Plot+and Discovery Studio.Multiple linear regression analysis was performed on the consistency of the constructed 3D model of nanobodies.Result Preliminary construction of a virtual library with a capacity of 10~5 nanobodies,and a virtual screening using 3-methylquinoxaline-2-carboxylic acid as a target small molecule was completed,and 3 strains with high binding free energy were selected.Through the analysis of the interaction of the three nanobody complexes,most of the binding sites are hydrophobic,hydrogen bond and van der Waals force.The results of multiple linear regression analysis on the consistency of the 3D model of Nanobodies showed that F=100.209,p<0.001,the similarity of the sequence and the overall quality assessment(GMQE)had statistically significant effects on the consistency of the model.Conclusion In this study,we used sequencing technology and computational biology to build a virtual library of nanobody from camel,and used the method of molecular docking to complete the rapid virtual screening of small molecule ligands and antibodies on supercomputer,and analyzed the interaction between small molecule and antibody complex.In the future work,we can use supercomputing and virtual screening to realize the design of specific antibodies,which greatly improves the speed and reliability of antibody preparation.