(searched for: (eissn:("2962553X") OR issn:("2962553X")))
Published: 25 July 2022
Sciences of Phytochemistry, Volume 1, pp 42-46; https://doi.org/10.58920/sciphy01010042
In the 21st century, cardiovascular diseases (CVDs) constitute the leading cause of death. It is difficult for potential CVD therapies to be successful since CVDs cannot be effectively or cheaply treated with existing therapy. To formulate and transport therapeutically active molecules to treat a variety of ailments, innovative drug delivery carrier systems have emerged as an efficient method. Their applications have a potential role in routine drug discovery. Heart failure has been studied using a variety of novel treatment approaches, such as cell transplantation, gene transfer or therapy, cytokines, or other small molecules. This review briefly highlights key points in the management of CVDs.
Published: 26 June 2022
Sciences of Phytochemistry, Volume 1, pp 1-12; https://doi.org/10.58920/sciphy01010001
Bioactive compounds (BACs) are naturally occurring compounds with pharmacological activities. BACs isolated from plants have significantly contributed to modern medicine. Multiple studies had reported the isolation of BACs with diverse pharmacological activities from Acacia pennata (L.) Willd. This review aims to compile all the available data on the pharmacological activities of the BACs that had been isolated from A. pennata. An online literature survey was carried out on academic databases namely Scopus, Science Direct, PubMed, and Google Scholar. Keywords such as ‘Acacia pennata’, ‘isolated compound’, and ‘pharmacological activity’ were used, either alone or in combination. A total of 52 articles published between the year 1980 to 2020 that contained relevant information on A. pennata were identified and collected. To date, a total of 29 compounds had been isolated from A. pennata. The compounds isolated from A. pennata belonged to secondary metabolites namely triterpenoid ketone, ceramide, alkaloid, saponin, flavonoid-glycoside, and terpenoid. A total of 22 BACs had been evaluated for biological activities such as anti-Alzheimer, anti-inflammatory, antioxidant, anti-diabetic, anti-obesity, anti-viral, anti-nociceptive, and anti-cancer activities. The pharmacological activities of 7 compounds isolated from A. pennata remained unexplored. A total of 14 compounds that had been isolated from A. pennata were also reported to be isolated from other plants. This comprehensive review provides an update on all the pharmacological works that had been carried out on the isolated BACs of A. pennata to date. In-silico techniques may be applied to repurpose the isolated BACs of A. pennata prior to wet lab studies.
Sciences of Phytochemistry, Volume 2, pp 8-16; https://doi.org/10.58920/sciphy02010008
A prominent class of broad-spectrum antibiotics known as tetracycline works by inhibiting the synthesis of proteins, which prevents the development of bacteria. Tetracycline resistance is typically attributed to one or more of the following causes: ribosomal binding site mutations, acquisition of mobile genetic elements carrying tetracycline-specific resistance genes, and/or chromosomal mutations that increase the expression of intrinsic resistance mechanisms. In this research, our objective is to virtually plan and conduct in-silico experiments to find tetracycline derivatives with inhibitory capability against tetracycline resistance protein. The tetracycline derivatives were screened using the Data Warrior, Discovery Studio, PyRx, and Swiss ADME web tools. Initially, 19 tetracycline derivatives were primarily screened for ADME and toxicity study followed by docking study. Among the tetracycline derivatives, C1, C11, C12, C14, C16, and C17 were found to be the potential drug-like molecules with binding energies of -8.9 kcal/mol, -8.4 kcal/mol, -8.5 kcal/mol, -7.7 kcal/mol, -7.7 kcal/mol, -8.6 kcal/mol respectively. In particular, C1 was predicted to have a better binding affinity towards the target protein than the others.
Sciences of Phytochemistry, Volume 2, pp 38-41; https://doi.org/10.58920/sciphy02010038
Garcinia cowa Rox. is a tropical fruit traditionally used in various parts of Asia for medicinal purposes. Recent research has indicated that it may have potential as an antidiabetic drug. Studies have shown that the extract from the fruit of G. cowa can lower blood glucose levels in diabetic rats. This effect is believed to be due to various bioactive compounds, including flavonoids and xanthones, which have demonstrated antidiabetic properties. In addition, fruit extract has also been found to improve lipid metabolism, often disrupted in individuals with diabetes. The extract has been shown to reduce levels of triglycerides, total cholesterol, and low-density lipoprotein cholesterol while increasing high-density lipoprotein cholesterol levels. Further studies are needed to explore the full potential of G. cowa as an antidiabetic drug, including clinical trials in humans. However, these initial findings suggest that this tropical fruit is a promising natural and effective treatment option for individuals with diabetes.
Published: 6 July 2022
Sciences of Phytochemistry, Volume 1, pp 29-41; https://doi.org/10.58920/sciphy01010029
SARS-CoV-2 is the pathogen responsible for the on-going COVID-19 pandemic. The two proteins namely, spike protein and papain-like protease are mainly responsible for the penetration and transmission of the virus, respectively. The objective of our study was to find the most promising phytoconstituents of Bridelia retusa that can inhibit both the proteins. Molecular docking, protein-ligand interactions, and molecular dynamics (MD) simulation techniques were used in the study. Bepridil and the co-crystal inhibitors of each protein were used as the standards. All the 14 phytoconstituents along with the standard drug and the co-crystal inhibitor of each protein were subjected to molecular docking. Ten compounds showed better binding affinities than the standards against the spike protein and 7 compounds have shown better binding affinities than the standards against papain-like protease protein. From the protein-ligand interactions, a total of 3 out of 10 for the spike protein and 5 out of 7 for the papain-like protease showed better interactions than the standards. An all-atom MD simulations study revealed that (R)4-(1,5-dimethyl-3-oxo-4-hexenyl)-benzoic acid formed the most stable complex with both proteins. The in-silico study provides an evidence for (R)4-(1,5-dimethyl-3-oxo-4-hexenyl)-benzoic acid as a promising inhibitor of the spike and papain-like protease of SARS-CoV-2. Further investigations such as in-vitro/in-vivo studies are recommended to validate the potency of (R)4-(1,5-dimethyl-3-oxo-4-hexenyl)-benzoic acid.
Sciences of Phytochemistry, Volume 1, pp 34-36; https://doi.org/10.58920/sciphy01020034
Nanotechnology is on the threshold of providing a host of new materials and approaches in revolutionizing the medical and pharmaceutical fields. The incorporation of nanotechnology in herbal formulation investigation has a huge number of benefits for phytomedicine such as enhancement of solubility and bioavailability, reinforcement of pharmacological activity, improvement of stability, protection from toxicity, sustained delivery, and safeguarding from physical or chemical degradation. This opinion paper briefly highlights the authors perspective on herbal nanotechnology through few key points.
Sciences of Phytochemistry, Volume 1, pp 37-40; https://doi.org/10.58920/sciphy01020037
In this opinion, the basics of molecular docking (MD) such as binding affinity, binding pose, and ligand interactions with common docking-related terminologies (Apo protein, positive control, native ligand, co-crystal inhibitors) are discussed. We have provided different figures to aid in the graphical interpretation of the discussed literature. Following this, a few advantages (simplicity, fast, applicability) and disadvantages of MD are highlighted. This opinion will benefit bachelor and master students (or anyone) that are interested in learning the technique of MD. We encourage the sensible use of the MD technique and strict analysis to avoid interpretation errors in the results. The binding affinity, binding pose, and ligand interactions should be collectively considered during the result analysis. For every study, we strongly recommend a strict validation of the docking protocols.
Sciences of Phytochemistry, Volume 2, pp 17-37; https://doi.org/10.58920/sciphy02010017
The prevalence of Diabetes mellitus (DM) is continuously rising worldwide. Among its types, type I is characterized by the destruction of beta cells triggered by various mechanisms, including the activation of Caspase 3. Studies have demonstrated the crucial role of Caspase 3 in initiating the apoptosis of beta cells in DM. Our research aims to identify possible phytocompounds inhibitors of Caspase 3 using computational approach. We obtained 3D structures of Caspase 3 and 6511 phytocompounds from the Protein Data Bank and the African Natural Products Database, respectively. The phytocompounds were assessed for druglikeness properties, topological polar surface area, and preliminary toxicity using DataWarrior. The phytocompounds were subjected to molecular docking simulation (MDS) at Caspase 3 active site using AutoDock-Vina. The frontrunner phytocompounds obtained from the MDS were subjected to protease inhibition prediction on Molinspiration. The pharmacokinetics of the phytocompounds were assessed on SwissADME. The in-depth computational toxicity profile of the phytocompounds was evaluated on the pkCSM web. The binding interactions of the phytocompounds with Caspase 3 were assessed with Discovery Studio Visualizer and Maestro. Seventeen phytocompounds were found to have no violation of Lipinski's rule and had no toxicity based on the preliminary assessment, have better binding affinity and protease inhibitory prediction scores than the references, have optimistic bioactivity radar prediction and similar amino acids interaction, in comparison with the references. Further studies, which include in-vitro and in-vivo studies, will be carried out to validate the results of this study.
Sciences of Phytochemistry, Volume 2, pp 1-7; https://doi.org/10.58920/sciphy02010001
In this study, we aim to compare the blood glucose control, dietary habits, glycemic load, socio-demographic & lifestyle habits, and anthropometric indices among type 2 diabetics that are consuming oral antidiabetic drug alone versus oral antidiabetic drug with home remedies. A cross-sectional study was undertaken on 300 patients attending OPDs of the Department of Medicine, Kasturba Hospital, Manipal, India, and Goretti Hospital Kallianpura, Udupi, India. The data were subjected to statistical analysis with the SPSS 16 software and dietary analysis was performed with the DietCal software. Out of 300 samples, 127 (42.3%) consumed the antidiabetic drug along with home remedies while 173 (57.7%) participants consumed the antidiabetic drug alone without home remedies. There was no significant difference in glycemic parameters like FBS (0.577NS), PPBS (0.179 NS) HbA1C (0.413NS), and there is no significant difference in the mean glycemic load of the diet between participants of the 2 groups (0.653NS). Dietary habits, socio-demographics, lifestyle habits, and anthropometric indices among the 2 groups do not show a significant difference. Our study revealed the poor control of diet in both groups. Home remedies can give an added benefit if diet and lifestyle modification are followed. Diet and lifestyle modification are very important for glycemic control to prevent long-term complications.
Sciences of Phytochemistry, Volume 1, pp 22-33; https://doi.org/10.58920/sciphy01020022
The vast majority of people continue to view medicinal plants as a low-cost source of medications and treatments. Numerous trees, herbs, plants, and shrubs have been used as remedies for various ailments since the dawn of time. Rubus ellipticus Smith, a weedy wild raspberry that flourishes in damp woods at high elevations, particularly those in the Himalayas and the Nilgiris area, is one of the important ethnomedicinal plants in the genus Rubus. Traditional Tibetan medicine places a great deal of importance on the plant R. ellipticus. Because of the abundance and diversity of phenolics and flavonoids in fruits or berries, which have a high concentration of both, they are generally regarded as inherently healthful foods. The roots and leaves, as well as the fruit, have traditionally been used as therapeutic agents for several illnesses including colic pain, gastrointestinal discomfort, wound healing, diarrhea, antifertility, antibacterial, analgesic, epilepsy, and others. The objective of the current review is to concentrate on the pharmacological characteristics, nutrition profile, phytoconstituents, and folkloric therapeutic applications of R. ellipticus, therefore achieving the review's overall subject.
Published: 1 July 2022
Sciences of Phytochemistry, Volume 1, pp 13-28; https://doi.org/10.58920/sciphy01010013
The continuous destruction of normal insulin-producing pancreatic beta-cells is a contributing factor in all common forms of diabetes, due to insufficient production of insulin, especially in type 1 diabetes. There are attempts at beta-cells transplantation, but the cost and availability of donors pose a great challenge to the process. Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A (DYRK1A) plays a crucial role in beta-cells destruction. Our research targets to identify plants that can be utilized as a possible alternative approach to beta-cell replacement through a pharmacologically induced regeneration of new beta-cells in-silico. The 3D structure DYRK1A and 6511 phytochemicals were obtained from the Protein Data Bank and the African Natural Products Database respectively. They were duly prepared for molecular docking simulations (MDS). MDS was implemented, after validation of docking protocols, in AutoDock-Vina®, with virtual screening scripts. Phytocompounds with good binding affinities for DYRK1A were selected as frontrunners. The compounds were screened for toxicity, Lipinski’s rule confirmation with Data Warrior software followed by kinase inhibitory bioactivity prediction with the Molinspiration Chemoinformatics web tool. Twelve phytocompounds were found to be predictably highly active in-silico against DYRK1A with good drug-like property based on Lipinski’s rule, non-mutagenic, non-tumorigenic, no reproductive effect, and non-irritant, with high predicted bioactivity. In-silico active phytocompounds against DYRK1A with their plant sources and physicochemical parameters were identified. Further studies will be carried out in-vitro and in-vivo to validate the results of this study using plants containing the identified phytocompounds.
Sciences of Phytochemistry, Volume 1, pp 11-21; https://doi.org/10.58920/sciphy01020011
A versatile plant with many purposes, Bambusa vulgaris is primarily known for its industrial applications, but it is also becoming acknowledged as a possible source of bioactive substances and as a functional food. Every component of the bamboo plant, including the rhizome, culm shavings, leaves, roots, shoots, and seeds, has potential medical uses. This review aims to provide an insight into the traditional uses, and the various pharmacological activities exhibited by B. vulgaris extracts like analgesic, antihyperglycemic, antipyretic, anti-inflammatory, antioxidant, antimicrobial, antiviral, hepatoprotective, anti-amnesic, etc. It also has immense potential to be used as an important functional food as it has a high content of useful proteins, carbohydrates, high fiber content, and very low fat.
Published: 26 July 2022
Sciences of Phytochemistry, Volume 1, pp 47-69; https://doi.org/10.58920/sciphy01010047
Neurological disorders (NDDs) are diseases that affect the central and peripheral nervous systems. Gradual malfunction and destruction of the neurons or the nerve cells characterize them. Every year, NDDs affect millions of people worldwide. Over the years, several neuromodulatory techniques have been introduced to improve the quality of life for those affected by NDDs. NDDs are chronic and incurable conditions, however, bioactive substances derived from medicinal plants have emerged as the greatest choice for their prevention and treatment. Literature evidences several benefits of plant metabolites as alternative medicines for the prevention and treatment of NDDs. Numerous investigations have shown plant metabolites to possess beneficial biological effects because of their qualities, which include but are not limited to anti-inflammatory, antioxidant, and neuroprotective actions. Practices of folk medicine and several studies have also guided many phytopharmacological interventions toward the treatment of NDDs. This review aims to highlight secondary metabolites (alkaloids, flavonoids, steroids, terpenoids) of plants with neuroprotective action that could potentially play an important role in the prevention and management of NDDs.
Sciences of Phytochemistry, Volume 1, pp 1-10; https://doi.org/10.58920/sciphy01020001
Antibiotics kill bacteria by blocking essential metabolic processes which prevent them from reproducing thereby allowing the immune system to fight bacterial infections. However, the emergence and the quick spread of bacterial resistance against clinically approved antibiotics have become alarming. This necessitates the development of novel treatment options and alternative antimicrobial therapies in the fight against bacterial infections. In this study, we aim to virtually design and carry out in-silico studies to identify a cephalosporin derivative with inhibitory potential against Haemophilus influenza. Data Warrior software, Discovery studio software, PyRx tool, Swiss ADME web tool, and ProTox-II web tool were used to screen the cephalosporin derivatives. Initially, 17 cephalosporin derivatives were preliminarily screened for their toxicity followed by in-silico ADME studies. Among the cephalosporin derivatives, C1, C6, and C12 were found to be the potential drug-like molecules with binding energies of -7.4 kcal/mol, -7.1 kcal/mol, and -7.1 kcal/mol, respectively. In particular, C1 was predicted to have a moderate biological activity with a high bioavailability score. Based on the ADME profile, toxicity, binding energy, drug-likeness, and drug score, we conclude C1 (‘F’ at the 3rd position) as the potential lead molecule to inhibit H. influenza.