In silico modelling and molecular dynamics simulation studies on L-Asparaginase isolated from bacterial endophyte of Ocimum tenuiflorum

Publication date: October 2018 Source:Enzyme and Microbial Technology, Volume 117 Author(s): Madhuri Pola, Satish Babu Rajulapati, Chandrasai Potla Durthi, Rajeswara Reddy Erva, Mayuri Bhatia Bioactive compounds from endophytes have been used to treat various diseases. In the present study, L-Asparaginase producing endophytes were isolated from Ocimum tenuiflorum (Tulasi) from NIT Warangal, Telangana, India to treat Acute Lymphoblastic Leukemia (ALL) in which L-Asparagine (L-Asn) deamination plays a vital role in ALL treatment. 20 (bacteria and fungi) out of 35 endophytes have been screened for L-Asparaginase production using rapid plate assay technique, in which four strains produced high amounts of L-Asparaginase. 16 s Ribosomal RNA sequencing studies were performed, Bacillus stratosphericus organism was identified, and purified L-Asparaginase sequence has been tailored using MALDI/TOF (Applied Biosystems). The homology model was developed by using MODELLER 9.15v as the endophyte lacks crystal structure of L-Asparaginase enzyme and validated by dint of quality index tools. Docking studies were performed using iGemdock 2.1v. In comparison, free energy binding efficiency of receptor towards L-Asparagine (L-Asn) is good with lesser energy -71.6 kcal/mol in comparison to L-Glutamine (L-Gln) having -67.7 kcal/mol. In order to find the stability of the docked complexes in dynamics environment, molecular dynamics and simulation studies were performed using GROMACS V4....
Source: Enzyme and Microbial Technology - Category: Biotechnology Source Type: research