α-Glucosidase Inhibitory Activity of Compounds from the Essential Oil of Leucas lavandulifolia Sm.: Insights from GC-MS Analysis and Molecular Docking Studies
Puja Thanait
Department of Chemistry, Amrit Campus, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal.
Sujan Dhital
Department of Chemistry, Amrit Campus, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal.
Nirmal Parajuli
Department of Chemistry, Amrit Campus, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal.
Manila Poudel
Kathmandu Valley College, Syuchatar Bridge, Kalanki, Kathmandu 44600, Nepal and Department of Biotechnology, National College, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal.
Timila Shrestha
Department of Chemistry, Amrit Campus, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal and Kathmandu Valley College, Syuchatar Bridge, Kalanki, Kathmandu 44600, Nepal.
Samjhana Bharati
Department of Chemistry, Amrit Campus, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal and Kathmandu Valley College, Syuchatar Bridge, Kalanki, Kathmandu 44600, Nepal.
Binita Maharjan
Department of Chemistry, Amrit Campus, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal and Kathmandu Valley College, Syuchatar Bridge, Kalanki, Kathmandu 44600, Nepal.
Bishnu Prasad Marasini
Nepal Health Research Council, Ministry of Health and Population, Ramshah Path, Kathmandu 44600, Nepal.
Jhashanath Adhikari Subin
*
Bioinformatics and Cheminformatics Division, Scientific Research and Training Nepal P. Ltd., Bhaktapur 44800, Nepal.
Ram Lal Swagat Shrestha
*
Department of Chemistry, Amrit Campus, Tribhuvan University, Lainchaur, Kathmandu 44600, Nepal and Kathmandu Valley College, Syuchatar Bridge, Kalanki, Kathmandu 44600, Nepal.
*Author to whom correspondence should be addressed.
Abstract
Diabetes, a chronic metabolic disorder, characterized by elevated blood sugar levels is a burning issue of the 21st century. This problem can be managed by inhibiting the normal functioning of the α-glucosidase enzyme. This study aims to identify the molecules present in the oil of Leucas lavandulifolia Sm. using GC-MS analysis and to identify potential α-glucosidase inhibitors through computational approaches. The results of GC-MS demonstrated the presence of 28 different phytocompounds. From molecular docking calculations, copaborneol and 3-alpha-hydroxy-manool exhibited binding affinities of -9.2 kcal/mol and -8.7 kcal/mol, respectively, surpassing that of the native ligand (alpha-maltose, -8.6 kcal/mol) and reference drugs (voglibose and miglitol), while methyl 8-pimaren-18-oate showed a binding affinity of -8.4 kcal/mol, comparable to that of the native ligand. The drug-likeness and toxicity prediction from server-based calculations suggested the drug-like properties of hit candidates as their properties were comparable with that of the reference drugs. Thus, after further in silico computation, in vivo, and in vitro experiments, the hit molecules could potentially be used as prospective α-glucosidase inhibitors for diabetes management.
Keywords: Essential oil, molecular docking, scoring function, ADMET