Molecular docking studies to map the binding site of squalene synthase inhibitors on dehydrosqualene synthase of Staphylococcus aureus

Journal of Biomolecular Structure & Dynamics
Amandeep Kaur KahlonAshok Sharma

Abstract

Dehydrosqualene synthase of Staphylococcus aureus is involved in the synthesis of golden carotenoid pigment staphyloxanthin. This pigment of S. aureus provides the antioxidant property to this bacterium to survive inside the host cell. Dehydrosqualene synthase (CrtM) is having structural similarity with the human squalene synthase enzyme which is involved in the cholesterol synthesis pathway in humans (Liu et al., 2008). Cholesterol lowering drugs were found to have inhibitory effect on dehydrosqualene synthase enzyme of S. aureus. The present study attempts to focus on squalene synthase inhibitors, lapaquistat acetate and squalestatins reported as cholesterol lowering agents in vitro and in vivo but not studied in context to dehydrosqualene synthase of S. aureus. Mode of binding of lapaquistat acetate and squalestatin analogs on dehydrosqualene synthase (CrtM) enzyme of S. aureus was identified by performing docking analysis with Scigress Explorer Ultra 7.7 docking software. Based on the molecular docking analysis, it was found that the His18, Arg45, Asp48, Asp52, Tyr129, Gln165, Asn168 and Asp172 residues interacted with comparatively high frequency with the inhibitors studied. Comparative docking study with Discovery studio ...Continue Reading

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Citations

Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Deok-Soo KimJong Bhak
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Maliheh S AtriAmir Niasari-Naslaji
Jun 13, 2012·Journal of Biomolecular Structure & Dynamics·Mahdi AlijanianzadehAli Akbar Moosavi-Movahedi
Jun 27, 2012·Journal of Biomolecular Structure & Dynamics·Kuan-Chung ChenCalvin Yu-Chian Chen
Aug 15, 2012·Journal of Biomolecular Structure & Dynamics·Alexander M AndrianovAlexander V Tuzikov
Dec 18, 2012·Journal of Medical Microbiology·Sukanlaya LeejaeSupayang Piyawan Voravuthikunchai
Mar 14, 2012·FEMS Immunology and Medical Microbiology·Deirdre Fitzgerald-HughesHilary Humphreys
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Aline A OliveiraTanos C C França
Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Huan-Zhang XieSheng-Yong Yang
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Teodorico C RamalhoElaine F F da Cunha
Feb 18, 2014·Acta Crystallographica. Section D, Biological Crystallography·Chia-I LiuAndrew H-J Wang
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Ping LiCun Xin Wang
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Adeleh DivsalarRamaswamy H Sarma
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Mao-Feng SunCalvin Yu-Chian Chen
Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Wilian A CortopassiTanos C C França
Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Jayson F Varguhese, Yumin Li

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