* 3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis.
- Mycobacterium tuberculosis, the pathogen responsible for tuberculosis, uses various strategies to survive in a variety of host lesions. The re-emergence of multi-drug-resistant strains of M. tuberculosis underlines the necessity to discover new molecules. Inhibitors of aryl acid adenylating enzyme, MbtA, involved in siderophore biosynthesis in M. tuberculosis, are being explored as potential anti tubercular agents. In this study, we have used 3D-QSAR models and shape based virtual screening to identify novel MbtA inhibitors. 3D-QSAR studies were carried out on nucleoside bisubstrate derivatives. Both Comparative Molecular Field Analysis (r(2) = .944 and r(2)(pred) = .938) and Comparative Molecular Similarity Indices Analysis (r(2) = .892 and r(2)(pred) = .842) models, developed using Gasteiger charges with all fields, predicted efficiently. A total of 13 hits were identified as novel prospective inhibitors for MbtA by utilizing an insilico workflow. Out of 13 hits, five top ranked hits were used for further molecular dynamics studies to gain more insights about the stability of the complexes.
=>1.さらにずっと, さらに先に, 一層遠く, その上, 更に, もっと遠い, なお一層の, さらに遠く,
もっと先に, いっそうはるかに, さらにまた, さらになお(furthermore), 2.進める, 助成する, 促進する
Overview of verb further
The verb further has 2 senses (first 2 from tagged texts)
1. (7) foster, further -- (promote the growth of; "Foster our children's well-being and education")
2. (2) promote, advance, boost, further, encourage -- (contribute to the progress or growth of; "I
am promoting the use of computers in the classroom")
Overview of adj further
The adj further has 1 sense (first 1 from tagged texts)
1. (2) further, farther -- (more distant in especially degree; "nothing could be further from the
truth"; "further from our expectations"; "farther from the truth"; "farther from our expectations")
Overview of adv further
The adv further has 3 senses (first 3 from tagged texts)
1. (33) further, farther -- (to or at a greater extent or degree or a more advanced stage (`further'
is used more often than `farther' in this abstract sense); "further complicated by uncertainty about
the future"; "let's not discuss it further"; "nothing could be further from the truth"; "they are
further along in their research than we expected"; "the application of the law was extended
farther"; "he is going no farther in his studies")
2. (10) further -- (in addition or furthermore; "if we further suppose"; "stated further that he
would not cooperate with them"; "they are definitely coming; further, they should be here already")
3. (1) farther, further -- (to or at a greater distance in time or space (`farther' is used more
frequently than `further' in this physical sense); "farther north"; "moved farther away"; "farther
down the corridor"; "the practice may go back still farther to the Druids"; "went only three miles
further"; "further in the future")
Overview of adv far
The adv far has 5 senses (first 4 from tagged texts)
1. (61) far -- (to a considerable degree; very much; "a far far better thing that I do"; "felt far
worse than yesterday"; "eyes far too close together")
2. (39) far -- (at or to or from a great distance in space; "he traveled far"; "strayed far from
home"; "sat far away from each other")
3. (22) far -- (at or to a certain point or degree; "I can only go so far before I have to give up";
"how far can we get with this kind of argument?")
4. (3) far -- (remote in time; "if we could see far into the future"; "all that happened far in the
past")
5. far -- (to an advanced stage or point; "a young man who will go very far")
--- WordNet end ---