Molecular Docking and ADME Analysis of the novel compound [(Z)-1a,5-dimethyl-9-methylene-8-oxo1a,2,3,6,6a,8,9,9a,10,10a-decahydro-11-oxa bicyclo(8.1.0) undeca-1(10),4-dieno(7,8-b) furan-10-yl acetate] isolated from Tanacetum dolicophyllum (Kitam.) Kitam
Year: 2025
Type: article
Abstract: In contemporary drug design, molecular docking is essential for understanding drug-receptor interactions. The present study aimed to use molecular docking to determine the anticancer potential of the bioactive compound [(Z)-1a,5-dimethyl-9-methylene-8-oxo 1a,2,3,6,6a,8,9,9a,10,10a-decahydro-11-oxa-bicyclo (8.1.0) undeca-1(10),4-dieno(7,8-b) furan-10-yl acetate] isolated from Tanacetum dolicophyllum (Kitam.) Kitam. The outcome demonstrated that the molecule obtained from T. dolicophyllum binds with a stronger affinity and lower free energy than roflumilast (the control ligand), with 1XMU exhibiting a glide score of -6.379 Kcal/mol and -6.14 Kcal/mol, respectively. When the binding energy is negative, the ligand and target protein are well aligned, which may have therapeutic benefits in suppressing microbial activity. Additionally, as determined by in-silico Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) calculations, the synthesized compound validates the drug-likeness within the specified ranges: molecular weight between 150 and 500g/mol, Topological Surface Area (TPSA) polarity between 20 and 130 Å2, lipophilicity between -0.7 and +5.0, Log S not exceeding 6, flexibility not exceeding 9, and saturation not less than 0.25. An evaluation of docking score and ADME properties reveals that the synthesized compound exhibits notable characteristics, positioning it as a promising candidate for drug development. The compound showed adherence to these requirements, indicating favorable in-vivo drug penetration and absorption properties.
Authors: Gunjan Sharma, Shibu B. Sahaya, Hemlata Srivastava, Sarmad Moin
Institutions: Gyan Vihar University, National Institute of Biologicals
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4411749913