Unraveling the Interaction Mechanism of the Compounds From Cladophora sp to Recognize Prospective Larvicidal and...

The present investigation aims to validate the larvicidal and antibacterial potential of Cladophora sp through in vitro and in silico approaches. The presence of phytoconstituents, functional groups and the compounds responsible for antibacterial and larvicidal activity were assessed through FT-IR and GC-MS analyses which unveiled the existence of active secondary metabolites, hydroxyl, alkane and carbonyl groups. The larvicidal and antibacterial activity of algal extract were examined and revealed complete mortality and substantial zone of inhibition was observed against Culex quinquefasciatus and E. coli. To support the in vitro investigation in silico studies were performed. Molecular docking investigations of the selected compounds from GC-MS which exhibited favorable agreement with drug likeness and ADMET properties indicated robust interactions with the larvicidal and bacterial proteins showcasing considerable binding affinities. Notably, 1,2,4-Oxadiazole, 3-(1,3-benzodioxol-5-yl)-5-[(4-iodo-1H-pyrazol-1-yl) methyl]- exhibited strong interactions with the target proteins. Density Functional Theory revealed that the energy gap of the lead compound was reduced and substantiates the occurrence of intermolecular charge transfer. Molecular Dynamic simulations confirms the stability and flexibility of the lead compound. Hence, this investigation offers computational perspectives on the molecular interactions of Cladophora sp, suggesting its suitability as a promising biocontrol agent.