Derivation, Functionalization of (S)-Goniothalamin from <i>Goniothalamus wightii</i> and Their Derivative Targets SARS-CoV-2 M<sup>Pro</sup>, S<sup>Pro</sup>, and RdRp: A Pharmacological Perspective
Vino Palani,
Santhosh Chinnaraj,
Murugesh Shanmugasundaram,
Arunkumar Malaisamy,
Viji Maluventhen,
Vijaya Anand Arumugam,
Kannan R. R. Rengasamy,
Balamuralikrishnan Balasubramanian,
Wen-Chao Liu,
Maruthupandian Arumugam
Affiliations
Vino Palani
Department of Botany, Periyar University, Salem 636011, India
Santhosh Chinnaraj
Department of Botany, Periyar University, Salem 636011, India
Murugesh Shanmugasundaram
Department of Botany, Periyar University, Salem 636011, India
Arunkumar Malaisamy
Integrative Biology Division, International Centre for Genetic Engineering and Biotechnology (ICGEB), New Delhi 110067, India
Viji Maluventhen
Department of Botany, Thiagarajar College, Madurai 625009, India
Vijaya Anand Arumugam
Department of Human Genetics and Molecular Biology, Bharathiar University, Coimbatore 641046, India
Kannan R. R. Rengasamy
Laboratory of Natural Products and Medicinal Chemistry (LNPMC), Department of Pharmacology, Saveetha Dental College, Saveetha Institute of Medical and Technical Sciences (SIMATS), Chennai 600077, India
Balamuralikrishnan Balasubramanian
Department of Food science and Biotechnology, College of Life Sciences, Sejong University, Seoul 05006, Korea
Wen-Chao Liu
Department of Animal Science, College of Coastal Agricultural Sciences, Guangdong Ocean University, Zhanjiang 524088, China
Maruthupandian Arumugam
Department of Botany, Periyar University, Salem 636011, India
The tracing of an alternative drug, Phytochemicals is a promising approach to the viral threats that have emerged over the past two years. Across the world, herbal medicine is a better solution against anti-viral diseases during pandemic periods. Goniothalamus wightii is an herbal plant, which has diverse bioactive compounds with anticancer, antioxidant, and anti-viral properties. The aim of the study was to isolate the compound by chromatography studies and functionalization by FT-IR, LC-MS, and NMR (C-NMR, H-NMR). As a result, the current work focuses on whether (S)-Goniathalamin and its analogue could act as natural anti-viral molecules for multiple target proteins viz., MPro, RdRp, and SPro, which are required for SARS-CoV-2 infection. Overall, 954 compounds were examined and the molecular-docking studies were performed on the maestro platform of Schrodinger software. Molecular-dynamics simulation studies were performed on two complex major compounds to confirm their affinity across 150 simulations. This research suggests that plant-based drugs have high levels of antiviral properties against coronavirus. However, more research is needed to verify its antiviral properties.
