Exploring the multifocal role of phytoconstituents as antidepressants

Behl, Tapan; Rana, Tarapati; Sehgal, Aayush; Sharma, Neelam; Albarrati, Ali; Albratty, Mohammed; Makeen, Hafiz A.; Najmi, Asim; Verma, Raman; Bungău, Simona

doi:10.1016/j.pnpbp.2022.110693

Cited by 3 publications

(2 citation statements)

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“…Natural products, particularly phytoconstituents derived from plants, have long been recognized as valuable sources of bioactive compounds with diverse pharmacological activities 10 . Their structural diversity and ability to interact with multiple targets make phytoconstituents attractive candidates for drug discovery and development 11 . The research motivation lies in the potential of phytoconstituents that have offered innovative solutions in drug discovery 10,12–15 …”

Section: Introductionmentioning

confidence: 99%

“…10 Their structural diversity and ability to interact with multiple targets make phytoconstituents attractive candidates for drug discovery and development. 11 The research motivation lies in the potential of phytoconstituents that have offered innovative solutions in drug discovery. 10,[12][13][14][15] In recent years, computational methods have emerged as powerful tools in the initial stages of drug discovery, allowing for the efficient screening of large compound libraries.…”

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confidence: 99%

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An integrated docking and molecular dynamics simulation approach to discover potential inhibitors of activin receptor‐like kinase 1

Jairajpuri,

Mohammad,

Hussain

et al. 2023

J of Molecular Recognition

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Activin receptor‐like kinase 1 (ALK1) is a transmembrane receptor involved in crucial signaling pathways associated with angiogenesis and vascular development. Inhibition of ALK1 signaling has emerged as a promising therapeutic strategy for various angiogenesis‐related diseases, including cancer and hereditary hemorrhagic telangiectasia. This study aimed to investigate the potential of phytoconstituents as inhibitors of ALK1 using a combined approach of virtual screening and molecular dynamics (MDs) simulations. Phytoconstituents from the IMPPAT 2.0 database underwent virtual screening to identify potential inhibitors of ALK1. The compounds were initially filtered based on physicochemical parameters, following Lipinski's rules and the PAINS filter. Subsequently, compounds demonstrating high binding affinities in docking analysis were further analyzed. Additional assessments, including ADMET, PAINS, and PASS evaluations, were conducted to identify more potent hits. Through interaction analysis, a phytoconstituent, Candidine, exhibited appreciable affinity and specific interactions with the ALK1 active site. To validate the results, MD simulations and principal components analysis were performed. The MD simulations demonstrated that Candidine stabilized the ALK1 structure and reduced conformational fluctuations. In conclusion, Candidine shows promising potential as binding partners of ALK1. These findings provide a foundation for further exploration and development of Candidine as a lead molecule for therapeutic interventions targeting ALK1‐associated diseases.

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Section: Introductionmentioning

confidence: 99%