* 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.
=>新発見の, 新しい, 現代的な, 新参の
Overview of adj new
The adj new has 11 senses (first 5 from tagged texts)
1. (310) new -- (not of long duration; having just (or relatively recently) come into being or been
made or acquired or discovered; "a new law"; "new cars"; "a new comet"; "a new friend"; "a new
year"; "the New World")
2. (36) fresh, new, novel -- (original and of a kind not seen before; "the computer produced a
completely novel proof of a well-known theorem")
3. (11) raw, new -- (lacking training or experience; "the new men were eager to fight"; "raw
recruits")
4. (5) new, unexampled -- (having no previous example or precedent or parallel; "a time of
unexampled prosperity")
5. (3) new -- (other than the former one(s); different; "they now have a new leaders"; "my new car
is four years old but has only 15,000 miles on it"; "ready to take a new direction")
6. new -- (unaffected by use or exposure; "it looks like new")
7. newfangled, new -- ((of a new kind or fashion) gratuitously new; "newfangled ideas"; "she buys
all these new-fangled machines and never uses them")
8. New -- (in use after medieval times; "New Eqyptian was the language of the 18th to 21st
dynasties")
9. Modern, New -- (used of a living language; being the current stage in its development; "Modern
English"; "New Hebrew is Israeli Hebrew")
10. new, young -- ((of crops) harvested at an early stage of development; before complete maturity;
"new potatoes"; "young corn")
11. new -- (unfamiliar; "new experiences"; "experiences new to him"; "errors of someone new to the
job")
Overview of adv new
The adv new has 1 sense (first 1 from tagged texts)
1. (1) newly, freshly, fresh, new -- (very recently; "they are newly married"; "newly raised
objections"; "a newly arranged hairdo"; "grass new washed by the rain"; "a freshly cleaned floor";
"we are fresh out of tomatoes")
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