Article: Computational study to discover potent phytochemical inhibitors against drug target, squalene synthase from
2021 Volume 7, Issue 6, Page(s) e07178
Abstract: Aims: The parasite, : Main methods: Multiple sequence alignment was carried to detect conserved regions across squalene synthases from different : Key findings: Seven phytochemicals displayed binding energies less than -9 kcal/mol hence ... ...
Abstract | Aims: The parasite, Main methods: Multiple sequence alignment was carried to detect conserved regions across squalene synthases from different Key findings: Seven phytochemicals displayed binding energies less than -9 kcal/mol hence demonstrating ability to be strongly bound to the active site of LdSQS to inhibit the enzymatic activity. Ancistrotanzanine B demonstrated the lowest binding affinity of -9.83 kcal/mol superior to reported inhibitors in literature. Conserved two aspartate rich regions and two signatory motifs were found in the Significance: Based on the current study, these hits can be further structurally optimized and validated under laboratory conditions to develop antileishmanial drugs. |
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Language | English |
Publishing date | 2021-05-31 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 2835763-2 |
ISSN | 2405-8440 |
ISSN | 2405-8440 |
DOI | 10.1016/j.heliyon.2021.e07178 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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