In silico analysis of selected nutrition rich fruit of Bunch berry (Lantana camara) constituents as human acetylcholinesterase (hAchE), carbonic anhydrase II (hCA-II) and carboxylesterase 1 (hCES-1) inhibitory agents

V Surya Prakash; N Radhakrishnan; P Vasantha-Srinivasan; Chinnadurai Veeramani; Ahmed S El Newehy; Mohammed A Alsaif; Khalid S Al-Numair

doi:10.1016/j.sjbs.2023.103847

In silico analysis of selected nutrition rich fruit of Bunch berry (Lantana camara) constituents as human acetylcholinesterase (hAchE), carbonic anhydrase II (hCA-II) and carboxylesterase 1 (hCES-1) inhibitory agents

Saudi J Biol Sci. 2023 Dec;30(12):103847. doi: 10.1016/j.sjbs.2023.103847. Epub 2023 Oct 20.

Authors

V Surya Prakash¹, N Radhakrishnan¹, P Vasantha-Srinivasan², Chinnadurai Veeramani³, Ahmed S El Newehy³, Mohammed A Alsaif³, Khalid S Al-Numair³

Affiliations

¹ Department of Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS), Thandalam, Chennai, Tamil Nadu 602 105, India.
² Department of Bio-Informatics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (Deemed to be University), Chennai 602105, India.
³ Department of Community Health Sciences, College of Applied Medical Sciences, King Saud University, P.O. Box 10219, Riyadh 11433, Saudi Arabia.

Abstract

Background: Bunch berry (Lantana camara) is primarily composed of flavonoids and vitamin C; therefore, it has been shown to possess various medical characteristics, including the ability to relieve fever, inflammation, and urinary tract infections.

Objective: In this study, we intended to assess twenty chosen constituents of Bunch berry as potent inhibitory agents of human acetylcholinesterase (hAchE), carbonic anhydrase II (hCA-II) and carboxylesterase 1 (hCES-1) employing in silico techniques.

Methods: The twenty chosen Bunch berry components were examined about docking behaviour of hAchE, hCA-II and hCES-I by using the Swissdock method. Apart from to docking, Molecular physico-chemical, drug-likeness, ADME (ingesting, dispersing, metabolising, and excreting), and toxicity assessments were also performed utilising the Molinspiration, Swiss ADME, pkCSM, and STITCH web sites, correspondingly.

Results: Eight ligands (40 %) have exhibited strict adherence to Lipinski's rule of five (Ro5), according to molecular physico-chemical study. Drug-likeness property analysis has shown that five ligands (25 %) of Bunch berry predicted to exhibit moderate bioactivity score against all the descriptors. ADME analysis has shown that five ligands (25 %) of Bunch berry are predicted to possess high gastrointestinal absorption property Toxicity analysis has shown that six ligands (30 %) of Bunch berry are predicted to have hERG II (Human ether-a-go-go-related gene) inhibition activity. According to the docking analysis, lantic acid has the lowest atomic binding energy for all three target enzymes, hAchE (-6.23 kcal/mol), hCA-II (-4.46 kcal/mol), and hCES-I (-5.99 kcal/mol), respectively.

Conclusions: Thus the current find provides an advanced understanding the twenty selected ligands of Bunch berry as potent inhibitory agents of human acetylcholinesterase (hAchE), carbonic anhydrase II (hCA-II) and carboxylesterase 1 (hCES-1).

Keywords: Bunch berry; Docking; Human acetylcholinesterase (hAchE); Human carbonic anhydrase II (hCA-II); Human carboxylesterase I (hCES-I); Lantana camara.