Pharmacophore based virtual screening, synthesis and SAR of novel inhibitors of Mycobacterium sulfotransferase
Rikta Saha
1
,
Omprakash Tanwar
1
,
Mohammad Mumtaz Alam
1
,
M.S. Zaman
1
,
Shah Haidar Khan
2, 3, 4
,
Mymoona Akhter
5
2
Department of pharmacy
4
Muscat Oman
|
Publication type: Journal Article
Publication date: 2015-02-01
scimago Q2
wos Q2
SJR: 0.472
CiteScore: 5.1
Impact factor: 2.2
ISSN: 0960894X, 14643405
PubMed ID:
25541388
Organic Chemistry
Drug Discovery
Biochemistry
Molecular Biology
Pharmaceutical Science
Clinical Biochemistry
Molecular Medicine
Abstract
A planned 3D-pharmacophore mapping was carried out on the basis of chemical features associated with known Stf0 inhibitors. Four models (model 1-4) were obtained after GASP (Genetic Algorithm Similarity Program) refinement of seven models (D-1 to D-7) generated by using DISCOtech. The selected GASP model-1 has two hydrogen bond acceptor, two hydrogen bond donor and four hydrophobic points. This model was used for virtual screening (VS) of large public databases along with in house generated knowledge base database. VS followed by docking of selected compounds on Stf0 active site was carried and pose analysis done. Seven hits were identified after all the computational studies, of which 2 hits were synthesized along with their analogs and evaluated for antitubercular activity. IH-45 was found promising after in vitro assay.
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7
Total citations:
7
Citations from 2024:
2
(28.58%)
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MLA
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GOST
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Saha R. et al. Pharmacophore based virtual screening, synthesis and SAR of novel inhibitors of Mycobacterium sulfotransferase // Bioorganic and Medicinal Chemistry Letters. 2015. Vol. 25. No. 3. pp. 701-707.
GOST all authors (up to 50)
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Saha R., Tanwar O., Alam M. M., Zaman M., Khan S. H., Akhter M. Pharmacophore based virtual screening, synthesis and SAR of novel inhibitors of Mycobacterium sulfotransferase // Bioorganic and Medicinal Chemistry Letters. 2015. Vol. 25. No. 3. pp. 701-707.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1016/j.bmcl.2014.11.079
UR - https://doi.org/10.1016/j.bmcl.2014.11.079
TI - Pharmacophore based virtual screening, synthesis and SAR of novel inhibitors of Mycobacterium sulfotransferase
T2 - Bioorganic and Medicinal Chemistry Letters
AU - Saha, Rikta
AU - Tanwar, Omprakash
AU - Alam, Mohammad Mumtaz
AU - Zaman, M.S.
AU - Khan, Shah Haidar
AU - Akhter, Mymoona
PY - 2015
DA - 2015/02/01
PB - Elsevier
SP - 701-707
IS - 3
VL - 25
PMID - 25541388
SN - 0960-894X
SN - 1464-3405
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2015_Saha,
author = {Rikta Saha and Omprakash Tanwar and Mohammad Mumtaz Alam and M.S. Zaman and Shah Haidar Khan and Mymoona Akhter},
title = {Pharmacophore based virtual screening, synthesis and SAR of novel inhibitors of Mycobacterium sulfotransferase},
journal = {Bioorganic and Medicinal Chemistry Letters},
year = {2015},
volume = {25},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016/j.bmcl.2014.11.079},
number = {3},
pages = {701--707},
doi = {10.1016/j.bmcl.2014.11.079}
}
Cite this
MLA
Copy
Saha, Rikta, et al. “Pharmacophore based virtual screening, synthesis and SAR of novel inhibitors of Mycobacterium sulfotransferase.” Bioorganic and Medicinal Chemistry Letters, vol. 25, no. 3, Feb. 2015, pp. 701-707. https://doi.org/10.1016/j.bmcl.2014.11.079.