title: Synthesis, molecular docking and Brugia malayi thymidylate kinase (BmTMK) enzyme inhibition study of novel derivatives of [6]-shogaol.
abstract: [6]-Shogaol (1) was isolated from Zingiber officinale. Twelve novel compounds have been synthesized and evaluated for their Brugia malayi thymidylate kinase (BmTMK) inhibition activity, which plays important role for the DNA synthesis in parasite. [6]-Shogaol (1) and shogaol with thymine head group (2), 5-bromouracil head group (3), adenine head group (4) and 2-amino-3-methylpyridine head group (5) showed potential inhibitory effect on BmTMK activity. Further molecular docking studies were carried out to explore the putative binding mode of compounds 1-5.
authors: Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India.
authors: Vinay Kr
authors: VK
authors: Singh
authors: Biochemistry Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India.
authors: Pawan K
authors: PK
authors: Doharey
authors: Molecular & Structural Biology Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India.
authors: Vikash
authors: V
authors: Kumar
authors: Biochemistry Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India.
authors: J K
authors: JK
authors: Saxena
authors: Molecular & Structural Biology Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India.
authors: M I
authors: MI
authors: Siddiqi
authors: Department of Biochemistry, Banaras Hindu University, Varanasi 221005, India.
authors: Sushma
authors: S
authors: Rathaur
authors: Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, (CSIR-CDRI), BS-10/1, Sector 10, Jankipuram Extension, Sitapur Road, P.O. Box 173, Lucknow 226031, India. Electronic address: t_narendra@cdri.res.in.
authors: Tadigoppula
authors: T
authors: Narender
mesh_terms: D000818:Animals; D000969:Antinematodal Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology; D017178:Brugia malayi / Q000187:drug effects / Q000201:enzymology*; D002396:Catechols / Q000138:chemical synthesis* / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000302:isolation & purification / Q000494:pharmacology; D020939:Zingiber officinale / Q000737:chemistry; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D009703:Nucleoside-Phosphate Kinase / Q000037:antagonists & inhibitors* / Q000235:genetics; D011994:Recombinant Proteins
chemical_list: D000969:Antinematodal Agents; D002396:Catechols; D004791:Enzyme Inhibitors; D011994:Recombinant Proteins; C040115:shogaol; D009703:Nucleoside-Phosphate Kinase; C020093:dTMP kinase
keywords: Brugia malayi; Enzyme inhibitor; Filariasis; Molecular modelling; Thymidylate kinase; Zingiber officinale; [6]-Shogaol