PMID- 37691444
OWN - NLM
STAT- Publisher
LR  - 20230911
IS  - 1538-0254 (Electronic)
IS  - 0739-1102 (Linking)
DP  - 2023 Sep 10
TI  - Identification of coastal pesticide pollutants as potent inhibitors of Bacillus 
      pasteurii urease mediated calcium carbonate precipitation: a computational 
      approach.
PG  - 1-11
LID - 10.1080/07391102.2023.2252089 [doi]
AB  - Microbially induced calcite precipitation (MICP) through urease enzyme has 
      attained a lot of recognition in various fields of civil engineering and 
      geotechnology for stabilizing the strength of soil and various concrete 
      materials. The activity of urease has been found to be affected by various 
      factors like temperature, substrate concentrations, pH of the medium, presence of 
      inhibitors, etc. Through this study, the outcome of the interaction of pesticides 
      (commonly found in Indian coastal regions) on Bacillus pasteurii urease, a major 
      organism reported for MICP studies has been investigated in silico. The results 
      from the study revealed that the enzyme has higher interactions of -4.1, -3.2, 
      and -3.4 kJ/mol with common pesticides like dichloro diphenyl dichloro 
      ethane(DDD), dichloro diphenyl trichloroe thane (DDT), and methyl parathion of 
      organochlorides and organophosphates class. From the molecular dynamics 
      simulation analysis, complex 1 (DDD -receptor) has been found to have the highest 
      and more compact structure followed by methyl parathion -receptor. Prime MM-GBSA 
      analysis also revealed the highest binding energy of -27.8 kcal/mol with the 
      protein and DDD. Thus, it can be inferred from the current study that pesticides, 
      particularly, DDD, DDT, and methyl parathion present in the coastal areas may 
      have an impact on urease. This interaction can result in the inhibition of the 
      urease activity of B. pasteurii, thus preventing the biomineralization process. 
      This study would be the first report on the computational approach to 
      understanding the interaction of prominent pesticides on the coastal region and 
      B. pasteurii urease.Communicated by Ramaswamy H. Sarma.
FAU - Ganapathy Vilasam Sreekala, Aparna
AU  - Ganapathy Vilasam Sreekala A
AD  - School of Chemical and Biotechnology, SASTRA Deemed to be University, 
      Thirumalasamudram, India.
FAU - Gupta, Krishna Kant
AU  - Gupta KK
AD  - School of Chemical and Biotechnology, SASTRA Deemed to be University, 
      Thirumalasamudram, India.
FAU - Nathan, Vinod Kumar
AU  - Nathan VK
AD  - School of Chemical and Biotechnology, SASTRA Deemed to be University, 
      Thirumalasamudram, India.
LA  - eng
PT  - Journal Article
DEP - 20230910
PL  - England
TA  - J Biomol Struct Dyn
JT  - Journal of biomolecular structure & dynamics
JID - 8404176
SB  - IM
OTO - NOTNLM
OT  - Biomineralization
OT  - binding energy analysis
OT  - coastal pollutants
OT  - molecular docking studies
OT  - molecular dynamics simulation
OT  - urease inhibition
EDAT- 2023/09/11 06:42
MHDA- 2023/09/11 06:42
CRDT- 2023/09/11 02:53
PHST- 2023/09/11 06:42 [medline]
PHST- 2023/09/11 06:42 [pubmed]
PHST- 2023/09/11 02:53 [entrez]
AID - 10.1080/07391102.2023.2252089 [doi]
PST - aheadofprint
SO  - J Biomol Struct Dyn. 2023 Sep 10:1-11. doi: 10.1080/07391102.2023.2252089.