RESUMEN
The present study investigated antiviral peptides (AVPs) as inhibitors of SARS-CoV-2 Orf9b protein, a novel target for disrupting the Orf9b-TOM70 complex crucial for viral infection. In silico screening via molecular docking and MD simulations identified AVP1442 and AVP1896 with high binding affinities to Orf9b (- 846.3 kcal mol-1 and - 820 kcal mol-1, respectively), comparable to the Orf9b-TOM70 complex (- 810.99 kcal mol-1). These AVPs interacted with key amino acid residues in Orf9b, including phosphorylation sites. In addition, AVPs also closely interacted with conserved regions in Orf9b. AVP1896 formed a hydrogen bond with Orf9b's threonine at position 84. AVP1442 interacted with Orf9b's leucine at position 15. Favorable Ramachandran plots and compactness during MD simulations for up to 100 ns suggest good stability of formed complexes. These non-toxic AVPs warrant further in vitro and in vivo evaluation, potentially as components of drug cocktails with small molecules or interferon-based therapies. Supplementary Information: The online version contains supplementary material available at 10.1007/s13205-024-04032-4.
RESUMEN
ETHNOPHARMACOLOGICAL RELEVANCE: Hippophae rhamnoides L. (family- Elaeagnaceae, common name- Sea buckthorn) is a flowering shrub native to cold temperate regions of Eurasia. Berries, seeds, and leaves of the plant are widely used as a folk medicine for the treatment of hypertension, oedema, inflammation, tissue-regeneration, skin-grafts, burns/injury, wounds, and ulcers. AIM OF THE REVIEW: This article reviews geographical distribution, botanical description, phytochemistry, ethnomedicinal uses, and dermatological activities including, cosmeceuticals of H. rhamnoides available in the market. MATERIALS AND METHODS: The data has been compiled employing the various search engines like Science Direct, Pub Med, Google, Google Scholar, EBSCO, SCOPUS, and SciVal. RESULTS AND DISCUSSION: H. rhamnoides is primarily found in cold-temperate regions of Eurasia and was first located in China. Berries are the most prominent feature of the plant. Phytochemical studies reveal the presence of a wide variety of compounds like flavonoids, carotenoids, polyunsaturated fatty acids, minerals, vitamins, Omega 3, 6, 9 and rarest Omega 7 and about 190 bioactive compounds. The pharmacological studies demonstrated, sea buckthorn to exhibit antibacterial, anti-sebum, antifungal, anti-psoriasis, anti-atopic dermatitis and wound healing activities. Besides, it has also been included in various cosmeceuticals for its use in skin-eventone, smoothening, rejuvenation, removal of wrinkles, scars, and pigmentation, and also in hair related problems. CONCLUSION: Pharmacological evaluation confirmed the ethnomedically claimed biological actions and other beneficial effects on the skin of H. rhamnoides using scientifically accepted protocols and controls, although some of the studies require more elaborative studies. Its full application in the dermatology may be attributed to the presence of a variety of flavonoids, vitamins, and unsaturated fatty acids. Great use of plant in the traditional system for dermatological aspect, demands further comprehensive phytochemical work based on its actual use by the traditional population. Demonstration of the plant in the traditional system, pharmacology, cosmeceuticals not only demands its further therapeutic studies but also warrants focus towards its cultivation and propagation across the globe.
