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Assessment of anti-nociceptive and anthelmintic activities of Vitex Peduncularis Wall. leaves and in silico molecular docking, ADME/T, and PASS prediction studies of its isolated compounds

Reedwan Bin Jafar Auniq,Md. Nazim Uddin Chy,Md. Adnan,Ajoy Roy,Mohammad Ashraful Islam,Tourna Nahrin Khan,Md. Zahid Hasan,Suhel Ahmed,Mohammad Forhad Khan,Nazmul Islam,Muhammad Ismail Khan,Md. Alamgir Hossain,Md. Alamgir Kabir,Md Tareque Hassan Mukut,Sabrina Islam.


Background: Vitex peduncularis (Verbenaceae), popularly known as ‘Boruna’, ‘Goda’, ‘Ashmul gaas’ (Chakma), ‘Korobaong’ (Marma), is frequently used in the traditional medicine for the treatment of chest pain, joint ache, malarial fevers, diabetes, jaundice, urethritis, and abnormality in eyes and face.
Objective: To validate the traditional use, this study was designed to investigate the anti-nociceptive (in vivo) and anthelmintic (in vitro) activity of ethanol extract of V. peduncularis leaves (EEVP). Moreover, computational studies viz. in silico molecular docking, ADME/T, and PASS predictions study were performed to ascertain the association of isolated compounds for the anti-nociceptive and anthelmintic activity as well as their good oral bioavailability and safety traits.
Methods: Quantitative phytochemical study of EEVP was carried out by established methods. The anti-nociceptive activity was determined using acetic acid induced writhing and formalin induced paw licking test in mice at the doses of 200 and 400 mg/kg, body weight, whereas an aquarium worm, Tubifex tubifex was used to determine the anthelmintic activity. In silico Molecular docking study was performed using Schrödinger Maestro 10.1 whereas the SwissADME, admetSAR, and PASS online tools were used for ADME, toxicological property, and biological activity predictions respectively.
Results: Our quantitative phytochemical study of EEVP revealed the occurrence of a substantial amount of phenolics (121.67 mg), flavonoids (97.78 mg), flavonols (39.88 mg), and condensed tannins (63.49 mg). EEVP exhibited significant and dose-dependent anti-nociceptive activity in both experimental pain models. Besides, EEVP has manifested strong anthelmintic property compared to reference standard drug levamisole. Molecular docking study showed that 3,4-dihydroxybenzoic acid, 4-hydroxybenzoic acid, vitexin, corosolic acid, vitexilactone, and tormentic acid have the best binding affinities towards the respective enzymes (COX-1, COX-2, and tubulin). PASS study also predicted the anti-nociceptive and anthelmintic activity of all isolated compounds. Additionally, ADME/T study exhibited that all the compounds are safe and orally bioavailable from the druggable point of view.
The outcomes of our scientific investigation (in vivo, in vitro, and computational studies) significantly support the ethno-medicinal use of this plant, which might be a utilized as an alternative source for the potential drug discovery.

Key words: antinociceptive; anthelmintic; ADME/T study; molecular docking; PASS prediction; Vitex peduncularis

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