Identification and analysis of bioactive compounds in medicinal plants with potential therapeutic effects on Uterine fibroid using computational approaches

Abstract

Abstract Uterine fibroids are gynaecological conditions in reproductive females, capable of growing in response to progesterone’s interaction with progesterone’s receptor protein (IA28). The use of surgery and hormone therapy for uterine fibroid treatment has limitations and side effects. Therefore, there is a need for an effective therapeutic approach to fibroid treatment. This study evaluated the inhibitory potential of phytocompounds present in some medicinal plants with anti-inflammatory properties (Vitex agnus castus, Curcuma longa, Allium sativum, Zingiber officinale, Trigonella foenum-graecum and Paeonia lactiflora) against IA28. Twenty-four (24) bioactive compounds were selected and screened while Ulipristal Acetate (UPA) was utilized as the control drug. The PubChem identification number and canonical SMILES of the phytocompounds and that of UPA were obtained using the PubChem online server. Drug-likeness screening and molecular docking analyses were carried out using web-based tools (SwissADME, AutoDock Vina, and Molinspiration). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles of the ligands were evaluated using ADMETlab. Out of the total phytocompounds, eleven passed the drug-likeness screening. However, only Casticin, Curcumin, Demethoxycurcumin, Bisdemethoxycurcumin, Cyclocurcumin, and Gingerol had higher binding energy of -7.6, -7.0, -7.5, -7.4, -8.0, and − 7.0 kcal/mol, respectively than the control drug (-6.7 kcal/mol) while Shogaol, and Gingerdiol had similar binding energy with the UPA. ADMET profiling predicted that the lead ligands with higher binding energy except Casticin and Gingerol were non-carcinogenic. Our study revealed that eleven phytocompounds had the potential to be used as antifibroid agents; however, six lead ligands were predicted to be more effective than the control drug.