TY - JOUR
T1 - Cinnamate-amine hybrids
T2 - Antituberculosis activity and molecular docking
AU - Aijijiyah, Nur Pasca
AU - Rahayu, Reni
AU - Srilistiani, Alfatchu
AU - Mahzumi, Farah
AU - Aulia, Tinezsia
AU - Santoso, Liangga
AU - Atmaja, Lukman
AU - Santoso, Eko
AU - Fadlan, Arif
AU - Santoso, Mardi
N1 - Publisher Copyright:
© (2024), (Open Science Publishers LLP Inc.). All rights reserved.
PY - 2024
Y1 - 2024
N2 - Antituberculosis activity and molecular docking experiments were performed on 14 cinnamate-amine hybrids. Cinnamamides 1a,b,c,d,i,j effectively inhibited the growth of Mycobacterium tuberculosis H37Rv, with cinnamamide 1c having the highest inhibition effects with a minimum inhibitory concentration value of 3.13 μg/ml. Based on the docking results, the molecule of cinnamamide 1c (binding energy of −4.13 kcal/mol) was found to be stretched from the edge of the active site to its sub-binding pocket, referred to as an extended conformation when binding to the InhA active site. Cinnamamide 1c turned out to be an inhibitor whose potency is unaffected by the conserved interaction network with the catalytic residue Tyr158. These findings suggest these cinnamate-amine hybrids as potential lead compounds in developing new antituberculosis drugs.
AB - Antituberculosis activity and molecular docking experiments were performed on 14 cinnamate-amine hybrids. Cinnamamides 1a,b,c,d,i,j effectively inhibited the growth of Mycobacterium tuberculosis H37Rv, with cinnamamide 1c having the highest inhibition effects with a minimum inhibitory concentration value of 3.13 μg/ml. Based on the docking results, the molecule of cinnamamide 1c (binding energy of −4.13 kcal/mol) was found to be stretched from the edge of the active site to its sub-binding pocket, referred to as an extended conformation when binding to the InhA active site. Cinnamamide 1c turned out to be an inhibitor whose potency is unaffected by the conserved interaction network with the catalytic residue Tyr158. These findings suggest these cinnamate-amine hybrids as potential lead compounds in developing new antituberculosis drugs.
KW - Cinnamamide
KW - InhA inhibitor
KW - antituberculosis activity
KW - molecular docking
UR - http://www.scopus.com/inward/record.url?scp=85209733466&partnerID=8YFLogxK
U2 - 10.7324/JAPS.2024.189426
DO - 10.7324/JAPS.2024.189426
M3 - Article
AN - SCOPUS:85209733466
SN - 2231-3354
VL - 14
SP - 60
EP - 67
JO - Journal of Applied Pharmaceutical Science
JF - Journal of Applied Pharmaceutical Science
IS - 12
ER -