TY - CHAP
T1 - Theoretical characterization of carvacrol, thymol and related compounds
T2 - Structural requirements for their antibacterial activity
AU - Andrade-Ochoa, Sergio
AU - Sánchez-Torres, Luvia Enid
AU - Rodríguez-Valdéz, Luz María
AU - Nevárez-Moorillón, Guadalupe Virginia
AU - Rivera-Chavira, Blanca Estela
N1 - Publisher Copyright:
© 2017 Nova Science Publishers, Inc. All rights reserved.
PY - 2017/1/1
Y1 - 2017/1/1
N2 - Carvacrol is a monoterpene compound present in various essential oils that has been extensively evaluated with multiple biological activities. However, the necessary structural requirements to exercise its antimicrobial effects and its possible mechanism of action, have been little explored. This chapter describes the in silico characterization of carvacrol and its derivatives in order to determine the physicochemical, topological and quantum mechanical properties that promote their antibacterial activity. Quantitative Structure-Activity Relationships (QSAR) models are described and discussed.
AB - Carvacrol is a monoterpene compound present in various essential oils that has been extensively evaluated with multiple biological activities. However, the necessary structural requirements to exercise its antimicrobial effects and its possible mechanism of action, have been little explored. This chapter describes the in silico characterization of carvacrol and its derivatives in order to determine the physicochemical, topological and quantum mechanical properties that promote their antibacterial activity. Quantitative Structure-Activity Relationships (QSAR) models are described and discussed.
KW - Antimicrobial activity
KW - Carvacrol
KW - Molecular modeling
KW - QSAR
KW - Terpenes
UR - http://www.scopus.com/inward/record.url?scp=85047922961&partnerID=8YFLogxK
M3 - Capítulo
SN - 9781536111057
VL - 119
SP - 179
EP - 200
BT - Advances in Medicine and Biology
PB - Nova Science Publishers, Inc.
ER -