Derivation, Functionalization of (S)-Goniothalamin from Goniothalamus wightii and Their Derivative Targets SARS-CoV-2 MPro, SPro, and RdRp: A Pharmacological Perspective.

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.

Sulfated Polysaccharides Derived from Hypnea valentiae and Their Potential of Antioxidant, Antimicrobial, and Anticoagulant Activities with In Silico Docking.

Carrageenan, a sulfated polysaccharide, was produced by certain species of marine red seaweeds, which have been used as a significant source of food, feed, and antibiotic agent throughout history due to their alleged human health benefits. The present study aimed to derive the polysaccharides from Hypnea valentiae and describe the biological applications. Carrageenan was characterized by FT-IR, C-NMR, AFM, and their antimicrobial, antioxidant, and anticoagulant capabilities; furthermore, the larvicidal effect of methanol extract was generated from the seaweed against Aedes aegypti larvae at various concentrations. The molecular docking experiments were carried out computationally for finding the molecular insight of the macromolecules and small molecules' interaction using GLIDE docking by using Schrodinger software. Antibacterial zones of inhibition in different concentrations are compared with the 40 mg/mL higher activity against bacterial pathogens. Carrageenan is strong in all antioxidant activities, with the overall antioxidant (70.1 ± 0.61%) of radical at 250 µg/mL concentration being exhibited. The DPPH scavenging is effective in the inhibition of (65.74 ± 0.58%) radical at a concentration of 160 µg/mL and the hydroxyl scavenging (65.72 ± 0.60%) of activity at a concentration of 125 µg/mL being exhibited. Anticoagulant activities (APPT and PT) of carrageenan fraction were tested. H. valentiae and heparin sulphate shows higher activity of APTT (106.50 IU at 25 µg/mL) in comparison with the PT test (57.86 IU at 25 µg/mL) and the methanol extraction of higher larvicidal activity on A. aegypti (LC50 = 99.675 µg/mL). In this study, the carrageenan was exploited through in vitro and in silico molecular docking studies against antimicrobial, antioxidant, and anticoagulant properties. The results were establishing the potentiality of the carrageenan which is an alternative source to control the mosquitocidal property in the future. Moreover, molecular docking of carrageenan against multiple targets results in -7 to -6 Kcal/mol binding score. Findings of carrageen from in vitro to in silico studies are needed for further validation of clinical pieces of evidence.

Evaluation of Nutritional Substances and Investigation of Antioxidant and Antimicrobial Potentials of Boerhavia diffusa with in Silico Molecular Docking.

Boerhavia diffusa L. Nyctanginaceae (B. diffusa) is a medicinal herb commonly considered as a weed. The exploration of phytochemicals in different parts of B. diffusa with different solvents will create awareness, along with the suitable solvent and method for extraction of pharmaceutical compounds. Hence, the present study focuses on phytochemical analysis of B. diffusa leaves, stems, and roots in various solvents with hot and cold extraction. The decoctions performed well in most of the qualitative and quantitative tests, along with the DPPH assay. The aqueous extract showed a good result in the FRAP assay and ABTS assay. In the antimicrobial test, the B. diffusa root ethanol extract inhibited the growth of Pseudomonas aeruginosa and Staphylococcus aureus with zones of inhibition of about 8 mm and 20 mm at 200 µg concentration, respectively. Using a molecular docking approach, the top four ranked molecules from the crude extract of B. diffusa profiled from GC-MS spectroscopy in terms of growth inhibition of the pathogenic bacterium P. aeruginosa were selected; among them, 2-(1,2 dihydroxyethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol exhibited the minimum binding score, revealing high affinity in complex. B. diffusa is highly nutritious, and the maceration and decoction extracts were similar except for the chloroform extract that was found to be weak.