SARS-CoV-2 is the causative agent of the COVID-19 pandemic. This in silico study aimed to elucidate therapeutic efficacies against SARS-CoV-2 of phyco-compounds from the seaweed, Ulva fasciata. Twelve phyco-compounds were isolated and toxicity was analyzed by VEGA QSAR. Five compounds were found to be nonmutagenic, noncarcinogenic and nontoxic. Moreover, antiviral activity was evaluated by PASS. Binding affinities of five of these therapeutic compounds were predicted to possess probable biological activity. Fifteen SARS-CoV-2 target proteins were analyzed by the AutoDock Vina program for molecular docking binding energy analysis and the 6Y84 protein was determined to possess optimal binding affinities. The Desmond program from Schrödinger’s suite was used to study high performance molecular dynamic simulation properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol—6Y84 for better drug evaluation. The ligand with 6Y84 had stronger binding affinities (−5.9 kcal/mol) over two standard drugs, Chloroquine (−5.6 kcal/mol) and Interferon α-2b (−3.8 kcal/mol). Swiss ADME calculated physicochemical/lipophilicity/water solubility/pharmacokinetic properties for 3,7,11,15-Tetramethyl-2-hexadecen-1-ol, showing that this therapeutic agent may be effective against SARS-CoV-2.

Industries are moving towards finding a natural source of functionally active constituents which is better and safer materials to fulfill customers' demand. Marine algae contain a huge variety of biologically active compounds and express a promising role in different applications. Hence, the present study was carried out to characterize different biochemicals from brown alga Sargassum tenerrimum by FTIR, GCMS, HRLCMS Q-TOF, and ICP AES technique. First, the macroalga was collected from the Beyt Dwarka sea site, the Western coast of Gujarat, India. In FTIR, different types of bioactive functional groups were characterized as accountable for different beneficial components whereas ethanolic and methanolic extracts of S. tenerrimum reported fourteen and nineteen different beneficial phyco compounds in GCMS analysis, respectively. In HRLCMS Q-TOF analysis, two compounds were found carbohydrate derivatives and fifty-nine different compounds were determined to be different types of phycocompounds. Additionally, in the ICP AES study, Silicon was found to be high up in amount whereas Copper remained the minimum among studied elements. Moreover, the HRLCMS-QTOF study of amino acids reported that Glutamic acid (132.13 nmol/mL) was found to be the highest whereas Isoleucine (0.70 nmol/mL) was found to be the least amidst measured twenty-one amino acids. Bioactive potentials of these compounds have been reported in many previous studies. The inclusion of macroalgae-derived constituents in different applications has been broadly rising due to their bioactive potentials.

In biomedical field, in silico design is being developed to advance and easy hit identification, hit-to-lead selection, optimize absorption, distribution, metabolism, excretion and toxicity Generally computational approaches utilized comprise ligand-based drug design, structure-based drug design, and quantitative structure-activity and quantitative structure-property relationships. There are more than a hundred chemical compounds that derived from medicinal plants for use as drugs and medicines. Boswellia serrata Roxb. ex Colebr. is a deciduous tree of the Burseraceae family and native to India and Pakistan. It is same as to botanical Burseraceae family as the tree from which myrrh is harvested. In India, frankincense from the tree is also called "salai guggal." The gum oleoresin consists of essential oils, gum, and terpenoids. The terpenoid portion contains the boswellic acids that have been shown to be the active constituents in Boswellia. Nowadays, extracts are typically standardized to contain 37.5–65% boswellic acids. Medicinal plants having chemical compounds belonging to successful target (Cytochrome P450 19 for Male Infertility). The medicinal plant containing natural and it’s synthesized chemical compounds were also examined for drug-likeness. Molecular docking studies were also carried out. The virtual screening of ligand library to the best score and to binding site of the ligand 2-ethenyl-6-methylhept-5-en-1-yl acetate with the successful target from the ligand library included in the study. The result points out ligand CID: 109340 as best from the library for further study. Synthesized chemical compounds have best score comparison to the natural chemical compound present in the Boswellia serrate Roxb. Ex Colebr wild medicinal plant.