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Ischemia is a deadly disease featured by restricted perfusion to different organs in the body. An increase in the accumulation of reactive oxygen species and cell debris is the driving force for inducing many oxidative, inflammatory and apoptotic signaling pathways. However, the number of therapeutics existing for ischemic stroke patients is limited and there is insufficient data on their efficiency, which warrants the search for novel therapeutic candidates from natural sources. Herein, a comprehensive survey was done on the reported functional food bioactives (

The work flow of the study.

Soad A Mohamad,1,* Eman Maher Zahran,2,* Maha Raafat Abdel Fadeel,3 Amgad Albohy,4 Mohamed A Safwat5 1Department of Pharmaceutics, Faculty of Pharmacy, Deraya University, Universities Zone, New Minia City, 61111, Egypt; 2Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, Universities Zone, New Minia City, 61111, Egypt; 3Veterinary Serum and Vaccine Research Institute (VSVRI), Cairo, Egypt; 4Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The British University in Egypt (BUE), El-Sherouk City, 1837, Egypt; 5Department of Pharmaceutics, Faculty of Pharmacy, South Valley University, Qena, 83523, Egypt*These authors contributed equally to this workCorrespondence: Eman Maher ZahranDeraya University, Universities Zone, New Minia City, 61111, EgyptEmail emanzahran84@yahoo.comBackground: SARS-COVID-2 has recently been one of the most life-threatening problems which urgently needs new therapeutic antiviral agents, especially those of herbal origin.Purpose: The study aimed to load acaciin (ACA) into the new self-assembled nanofibers (NFs) followed by investigating their possible antiviral effect against bovine coronavirus (BCV) as a surrogate model for SARS-COV-2.Methods: ACA was identified using 1H-NMR and DEPT-Q 13C-NMR spectroscopy, the molecular docking study was performed using Autodock 4 and a modification of the traditional solvent injection method was applied for the synthesis of the biodegradable NFs. Different characterization techniques were used to inspect the formation of the NFs, which is followed by antiviral investigation against BCV as well as MTT assay using MDBK cells.Results: Core/shell NFs, ranging between 80– 330 nm with tiny thorn-like branches, were formed which attained an enhanced encapsulation efficiency (97.5 ± 0.53%, P< 0.05) and a dual controlled release (a burst release of 65% at 1 h and a sustained release up to > 24 h). The antiviral investigation of the formed NFs revealed a significant inhibition of 98.88 ± 0.16% (P< 0.05) with IC50 of 12.6 μM against BCV cells.Conclusion: The results introduced a new, time/cost-saving strategy for the synthesis of biodegradable NFs without the need for electric current or hazardous cross-linking agents. Moreover, it provided an innovative avenue for the discovery of drugs of herbal origin for the fight against SARS-CoV-2 infection.Keywords: acaciin, molecular docking, nanofibers, core-shell, BCV/SARS-COV-2

Cerebrosides are a group of metabolites belonging to the glycosphingolipids class of natural products. So far, 167 cerebrosides, compounds 1–167, have been isolated from diverse marine organisms or microorganisms. The as yet smaller number of compounds that have been studied more in depth proves a potential against challenging diseases, such as cancer, a range of viral and bacterial diseases, as well as inflammation. This review provides a comprehensive summary on this so far under-explored class of compounds, their chemical structures, bioactivities, and their marine sources, with a full coverage to the end of 2020. Today, the global pandemic concern, COVID-19, has claimed millions of death cases around the world, making the development of anti-SARS-CoV-2 drugs urgently needed for such a battle. Accordingly, selected examples from all subclasses of cerebrosides were virtually screened for potential inhibition of SARS-CoV-2 proteins that are crucially involved in the viral–host interaction, viral replication, or in disease progression. The results highlight five cerebrosides that could preferentially bind to the hACE2 protein, with binding scores between −7.1 and −7.6 kcal mol−1 and with the docking poses determined underneath the first α1-helix of the protein. Moreover, the molecular interaction determined by molecular dynamic (MD) simulation revealed that renieroside C1 (60) is more conveniently involved in key hydrophobic interactions with the best stability, least deviation, least ΔG (−6.9 kcal mol−1) and an RMSD value of 3.6 A. Thus, the structural insights assure better binding affinity and favorable molecular interaction of renieroside C1 (60) towards the hACE2 protein, which plays a crucial role in the biology and pathogenesis of SARS-CoV-2.

LC-HR-MS-coupled metabolic profiling of the methanol extracts from different parts of Syzygium cumini (L.), which was extensively identified via DNA fingerprinting, led to dereplication of 24 compo...

The current study aimed to investigate the anti-epileptic potential of the ethanol extract and its different fractions from the Lamiaceous plant, Ocimum menthiifolium. The results revealed that the aqueous fraction with the latest onset of myoclonic convulsions (1095 ± 45**** s) was the most biologically active one. This was followed by LC-HR-MS-coupled metabolic profiling which led to dereplication of 8 compounds from that fraction. A molecular docking study was performed on the dereplicated compounds to discover the main responsible ones for the activity. The results highlighted Apigenin-7,4'-di-O-glucoside as the top scoring ligand with a possible mechanism of action involving the modulation of the voltage-gated sodium channel.

Ocimum forskolei (Habak), Lamiaceae, is an endemic species from Yemen and KSA; where our present study was aimed at investigating the Metabolic profiling coupled with LC HR-MS analysis of the dichloromethane fraction from the aerial parts of that plant with a special emphasis on ursolic acid as the major predominating compound from this fraction. Histopathological evaluation of ursolic acid in different doses against indomethacin-induced ulcers in rats revealed a highly significant and dose dependent protection. With the dose level of 50 mg/kg b.w., Ursolic acid gave an ulcer index of 1.33 ± 0.33 and 97.8% inhibition, compared to cimetidine as a standard with 3.0 ± 0.58 and 95.2%. To rationalize this activity, docking on various macromolecular targets was performed, followed by molecular dynamics on the most promising target; the M3 receptor. A high binding energy of -344 kJ/mol is predicted between Ursolic acid and the protein indicating the stability of the predicted pose.

Ocimum, commonly known as Tulsi, is a huge genus within family Lamiaceae, comprising about 64 species of annual to perennial aromatic medicinal herbs with a long history of traditional uses. The aromatic plants of the genus Ocimum have long been used as flavouring agents, as well as diverse medicinal applications. Our comprehensive review covers the published literature through the period from 1961 to April 2019 and provides a complete survey of nearly all the studied species up to date. Additionally, all related taxonomic data, geographical distribution as well as different traditional uses are discussed here in details. The major chemical classes within the genus Ocimum include flavonoids, phenolic acids and terpenes. The bioactivities of various extracts or individual compounds, both in vitro and in vivo, include antimicrobial, cytotoxic, antinociceptive, anti-inflammatory, antihyperglycemic and antioxidant. This comprehensive review will serve as a database for future research and drug development from the genus Ocimum.

The novel strain of human coronavirus, emerged in December 2019, which has been designated as SARS-CoV-2, causes a severe acute respiratory syndrome. Since then, it has arisen as a serious threat to the world public health. Since no approved vaccines or drugs has been found to efficiently stop the virulent spread of the virus, progressive inquiries targeting these viruses are urgently needed, especially those from plant sources. Metabolic profiling using LC-HR-ESI-MS of the butanol extract of Ocimum menthiifolium (Lamiaceae) aerial parts yielded 10 compounds including flavonoids, iridoids and phenolics. As it has been previously reported that some flavonoids can be used as anti-SARS drugs by targeting SARS-CoV-1 3CLpro, we chose to examine 14 flavonoids (detected by metabolomics and other compounds isolated via several chromatographic techniques). We investigated their potential binding interactions with the 4 main SARS-CoV-2 targets: Mpro, nsp16/nsp10 complex, ACE2-PD and RBD-S-protein via molecular docking. Docking results indicated that the nsp16/nsp10 complex has the best binding affinities where the strongest binding was detected with apigenin-7-O-rutinoside, prunin and acaciin with −9.4, −9.3 and −9.3 kcal/mol binding energy, respectively, compared to the control (SAM) with −8.2 kcal/mol. Furthermore, the stability of these complexes was studied using molecular dynamics of 150 ns, which were then compared to their complexes in the other three targets. MM-PBSA calculations suggested the high stability of acaciin-nsp16 complex with binding energy of −110 kJ/mol. This study sheds light on the structure-based design of natural flavonoids as anti-SARS-CoV-2 drugs targeting the nsp16/10 complex. Communicated by Ramaswamy H. Sarma

The novel strain of human coronavirus, emerged in December 2019, which has been designated as SARS-CoV-2, causes a severe acute respiratory syndrome. Since then, it has arisen as a serious threat to the world public health. Since no approved vaccines or drugs has been found to efficiently stop the virulent spread of the virus, progressive inquiries targeting these viruses are urgently needed, especially those from plant sources. Metabolic profiling using LC-HR-ESI-MS of the butanol extract of Ocimum menthiifolium (Lamiaceae) aerial parts yielded 10 compounds including flavonoids, iridoids and phenolics. As it has been previously reported that some flavonoids can be used as anti-SARS drugs by targeting SARS-CoV-1 3CLpro, we chose to examine 14 flavonoids (detected by metabolomics and other compounds isolated via several chromatographic techniques). We investigated their potential binding interactions with the 4 main SARS-CoV-2 targets: Mpro, nsp16/nsp10 complex, ACE2-PD and RBD-S-protein via molecular docking. Docking results indicated that the nsp16/nsp10 complex has the best binding affinities where the strongest binding was detected with apigenin-7-O-rutinoside, prunin and acaciin with −9.4, −9.3 and −9.3 kcal/mol binding energy, respectively, compared to the control (SAM) with −8.2 kcal/mol. Furthermore, the stability of these complexes was studied using molecular dynamics of 150 ns, which were then compared to their complexes in the other three targets. MM-PBSA calculations suggested the high stability of acaciin-nsp16 complex with binding energy of −110 kJ/mol. This study sheds light on the structure-based design of natural flavonoids as anti-SARS-CoV-2 drugs targeting the nsp16/10 complex. Communicated by Ramaswamy H. Sarma

LC-HR-MS-coupled metabolic profiling of the methanol extracts from different parts of

The current study aimed to investigate the anti-epileptic potential of the ethanol extract and its different fractions from the

The present study aimed to detect the bioactive metabolites from

The present study aimed to detect the bioactive metabolites from Ocimum forskolei aerial parts which are responsible for the local anaesthetic activity of the ethyl acetate fraction. Following a bioassay-guided fractionation, twelve compounds were dereplicated from the ethyl acetate fraction which was the most potent one with a mean onset of action (1.43 ± 0.07****) min compared to tetracaine as a positive control (1.37 ± 0.07****) min. These compounds, along with seven other compounds (isolated by diverse chromatographic techniques) were subjected to a molecular docking study to declare the top scoring compounds predicted to be responsible for such activity. The results highlighted Rabdosiin and Apigenin-7-O-rutinoside as the main bioactive leaders of the local anaesthesia via forming multiple H- bonding with the sodium ion channels leading to their blockade and loss of pain sensation, which strongly supports the use of O. forskolei as a local anaesthetic agent.

The present study aimed to detect the bioactive metabolites from

The present study aimed to detect the bioactive metabolites from Ocimum forskolei aerial parts which are responsible for the antiulcer activity of the total ethanol extract (TEE) as well as different fractions (petroleum ether, dichloromethane, ethyl acetate and aqueous). Six flavonoids were isolated from the dichloromethane fraction which was the most potent; with an ulcer index value of 2.67 ± 2.18*** and % inhibition of ulcer of 97.7%; following a bioassay-guided fractionation. The isolated flavonoids were subjected to molecular docking analysis in an attempt to explain their significant antiulcer potential, and the results revealed that salvitin followed by sideritiflavone were the main active ones acting against M3 and H-2 receptors, respectively. Moreover, a molecular dynamics simulation illustrated the formation of two persistent H-bonds between salvitin and the two amino acids of the active site (Asn507 and Asp147) formed in 42 and 65% of the frames, respectively.