Congratulations to all the selected speakers for the Pharmaceutical Advancement Forum! We look forward to your presentations and the valuable insights you will bring to the forum.
In Silico and In Vitro Studies on HA-g-PNIPAM Modified Liposomal Curcumin for Cancer Treatment
Mr. Abd. Kakhar Umar
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This research aimed to investigate the formulation and behavior of liposomal curcumin in the presence of hyaluronic acid grafted with poly(N-isopropyl acrylamide) (HA-g-pNIPAM) using a combination of experimental and computational approaches. Liposomes were prepared using a thin film hydration method, resulting in 83.8-96.5 nm particles with a polydispersity index (PDI) ranging from 0.176 to 0.249. Different lipid types showed size and zeta potential variations, with Avanti DPPC and Lipoid S75 exhibiting those of the smallest size. The addition of curcumin (CUR) led to reduced liposome size and improved particle size uniformity across all lipid types which were evidenced experimentally. Entrapment efficiency of CUR in liposomes after the incorporation of HA-g-pNIPAM remained high, ranging from 95.71% to 96.98%. However, the entrapment efficiency decreased with increasing HA-g-pNIPAM concentration, suggesting an optimal level of 0.003%. Computational simulations supported experimental findings and revealed the impact of CUR and HA-g-pNIPAM on the membrane structure and interlocking of lipid components. The presence of HA-g-pNIPAM, with its hydrophilic and lipophilic groups, affected the movement, thickness, density, and fluidity of the membrane. Based on the findings, it can be concluded that in silico study enhances our understanding of drug delivery system formulation, thus reducing the need for costly and non-significant variable testing experimentally. This optimization not only saves resources but also enhances flexibility, reliability, and success of the formulation study.
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In silico Screening of Breadfruit Plant Compounds (Artocarpus atilis) Against Angiotensin-Converting Enzyme 2 Receptor as a Candidate for COVID-19 Inhibitors
Mr. Muhammad Fauzi
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The spread of the COVID-19 virus continues to grow rapidly almost all over the world. This disease is characterized by the presence of severe respiratory syndrome disorders in humans. The ACE2 receptor is the gateway for the COVID-19 virus to target cells, where it is expressed in airway epithelial and vascular endothelial cells. Breadfruit (Artocarpus altilis) is a plant that contains flavonoid active compounds. Flavonoid derivative compounds found in breadfruit include artonin-E, cycloaltilisin-7, cycloaltilisin, isocyclomorusin, cyclomorusin, cyclomulberrin, isocyclomulberrin, cyclocommunal, morusin, quercetin and artocarpin. This study aims to determine the flavonoid derivative of breadfruit (Artocarpus altilis) which has the most effective potential against the ACE2 receptor as a candidate for inhibitor of the COVID-19 virus in silico. The results showed that of the eleven flavonoid derivatives of breadfruit (Artocarpus altilis) tested, 3 compounds gave the lowest binding affinity value, namely cycloaltilisin -8.79 kcal/mol, cyclomulberrin -8.95 kcal/mol, and artocarpin -9.30. kcal/mol compared with Chloroquine -7.67 kcal/mol and Hydroxychloroquine -7.22 kcal/mol. The predicted results of Lipinski’s rule of five showed that the 3 compounds and the comparison drug each met the Ro5 rule. The compounds cycloaltilisin, cyclomulberin and artocarpine have antiviral activity which is indicated by the Pa value in the range of 0.5<Pa<0.7. Cycloaltilisin, cyclomulberin and artocarpine are the most effective compounds to be developed as candidates for COVID-19 inhibitors.
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Investigation of Bacteriophages CA610 and CA121 as Innovative Biotechnological Agents for Acne Therapy and Prevention
Ms. Anastasia Andreeva et al.
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The development of antibiotic resistance of bacterial strains associated with acne is becoming a common phenomenon among patients due to uncontrolled and prolonged use of antibiotics and anti-inflammatory drugs. In this connection, inclusion of bacteriophages active against resistant strains into the combined therapy is an urgent task. Modern microbiological, biotechnological, molecular-genetic, physicochemical methods have been used in the design of antimicrobial agents.Two bacteriophages with a wide spectrum of lytic activity against 24 strains of Cutibacterium acnes, acne-associated pathogens, have been isolated for the first time. The stability of the obtained bacteriophages to aggressive environmental factors was characterized. The bacteriophages are stable during storage in frozen state (-80°C and -20°C) and at temperatures (+25)±2˚C; (+4)±2°C, stable in the pH range from 6.5 to 7.5, stable to the action of chloroform, which is necessary in the technological process of bacteriophage cultivation in order to free phagolizates from non-lyzed bacteria.
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Obtaining cell culture and development of method for protein isolation from Reynoutria × bohemica Chrtek et Chrtkov
Mrs. Valeryia Savina
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Reynoutria × bohemica Chrtek et Chrtkova contains a variety of biologically active compounds and nutrients, including flavonoids, compounds with antioxidant activity and protein. During the experiment, the callus culture was obtained and the method of protein extraction and purification was developed to obtain proteins in the range of molecular masses from 45 to 90 kDa in the amount of 45 mg per 1 g of biomass. Reynoutria × bohemica Chrtek et Chrtkova is a perennial herbaceous plant of the knotweed and buckwheat family Polygonaceae, the hybrid of Reynoutria japonica Houtt. × Reynoutria sachalinensis (F. Schmidt) Nakai of central European origin, first described in 1983. The plant is characterized by very rapid growth of both above-ground and underground parts, in Europe it is a species extremely aggressive, displacing local flora, so it is eliminated. Nevertheless, plants of the genus Reynoutria are used in medical practice in Japan, China, Korea. Reynoutria × bohemica contains a variety of biologically active compounds and nutrients, including flavonoids such as rutin and quercetin, compounds with antioxidant activity from the groups of stilbenes and anthraquinones, vitamin C and protein, which provide a wide range of pharmacological activity. It is relevant and promising to study Reynoutria bohemica growing in the Russian Federation, both from the point of view of application in medicine and from the position of a source of nutrients in food and agricultural industry. The aim of the study is to obtain callus culture of Reynoutria × bohemica Chrtek et Chrtkov, as well as development of method for isolation and purification of cytosolic proteins. The objects of the study are the leaves of Reynoutria × bohemica harvested in the Botanical Garden of the I. M. Sechenov First Moscow State Medical University (Sechenov University). The study was carried out using the Bradford protein quantitation method, SDS-electrophoresis, dialysis and capillary electrophoresis. Standard methods accepted in works on biotechnology and plant tissue culture were also used in the work. At the first stage, leaf explants of Reynoutria × bohemica were obtained. Fragments of washed leaves adjacent to the main vein, 1.5*1.5 cm in size, were placed on a Petri dish with agarized Murashige & Skoog medium and cultured in the dark at 26°C. Callus tissue growth was observed at the edges of the explants in the 2nd week of culturing. At the second stage, subculturing of callus tissue was performed. During the experiment, optimal conditions for protein extraction from leaves of Reynoutria bohemica were selected. Homogenization of fresh leaves was carried out in a mortar with silica sand and 10 mM phosphate buffer (pH 7.4) in a 1:10 ratio followed by ultrasound treatment. The homogenate was centrifuged, protein was precipitated from the supernatant with ammonium sulfate (95% saturation) for 12 hours, and, the precipitate was separated by centrifugation and supernatant was dialyzed against phosphate buffer. The presence of protein and quantity in the sample was determined by Bradford method. Analysis by SDS electrophoresis in 12% polyacrylamide gel showed that protein in the molecular mass range of 45 to 90 kDa dominated in the total spectrum. The qualitative and quantitative composition of amino acids (before and after hydrolysis) was analyzed by the method of capillary electrophoresis. Leaf explants of Reynoutria × bohemica were obtained; callus tissue growth along the edges of explants was observed in the 2nd week of cultivation. The development of a simple and efficient method for protein isolation from Reynoutria leaves allowed to obtain proteins in the molecular mass range of 45 to 90 kDa in amounts of 45 mg per 1 g of biomass.
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Comparative Analysis of Antioxidant Properties of Lactobacillus and Bifidobacterium-Based Preparations
Mr. Andrei Komarov et al.
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Abstract: The gut microbiota is one of the most important factors in the formation of immunity. Lactobacillus and bifidobacteria are key components of the gut microbiota of a healthy person. Modern scientific research indicates the presence of antioxidant properties of lacto- and bifidobacteria, as well as their cellular components, which provides some degree of protection of the human body from diseases caused by oxidative stress. In this work we studied the reducing activity of lacto- and bifidobacteria by direct potentiometry method and carried out a comparative evaluation of the preparations. The mediator system K3[Fe(CN)6]/K4[Fe(CN)6] was used as an oxidant reagent. Antioxidant activity was characterized by the change in the redox potential of the system under study. In the course of the study it was found that the highest antioxidant activity was shown by Bac-set Forte ("AMD Protexin Ltd.)
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Characterization Of Quersetin Compound In Ants’ Nest Plants (Myrmecodia Pendens) Using FT-IR
Mr. Cindra Yulianto Anugra
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Abstract: Anthill (Myrmecodia pendens) hypocotyledonous plant is known by most people as a traditional medicine used for generations. Flavonoid compounds contained in M. Pendens are efficacious as antioxidants and antibacterials. The anthill also contains compounds such as tannins that are useful as antidiarrheal drugs. The content has not been fully identified and specifically characterized. FT-IR spectros. This study aims to determine the functional groups and components contained in the M. Pendens water fraction. Method: This study used qualitative descriptive research. The population and samples tested were the water fraction of M. pendens. Extraction was carried out by maceration (1:10) using 70% ethanol. Then fractionated in stages according to polarity using (water, chloroform, n-hexane). Identification and characterization were carried out using FT-IR spectra to determine the functional groups and total levels of quercetin compounds contained in M. pendens plants. The data obtained are analyzed in the form of narrated graphs and tables.
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Encapsulation of Copper-Based Drug in Polymer Matrices for Melanoma Treatment
Ms. Alena Naumova
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Abstract: Melanoma is the most aggressive type of skin cancer with a high mortality rate among patients. It is caused by a rapid spread of tumor cells in the dermis and an increased risk of metastasis. Moreover, immune system dysfunction in cancer patients is often followed by the development of concomitant bacterial infections. Thus, the development of drugs for combined antibacterial and anticancer therapy and their targeted delivery is an important goal. In this work, a copper coordination compound based on 2-alkylthioimidazolone (Cu2Im) was used. It demonstrates combined anticancer and antibacterial properties due to the generation of reactive oxygen species. Cu2Im was encapsulated into polymer matrices of polylactide (PLA), polycaprolactone (PCL), their blends, and blends with gelatin by electrospinning. According to SEM images, matrices represent meshes of nanofibers with a diameter from 100 to 500 nm. The results of AES after 24 h of Cu2Im release indicate the highest rate of Cu release for PCL-based matrices and polymer blends with gelatin. A significant cytotoxic effect was observed for all the matrices on murine melanoma cells. Combined antibacterial and cytotoxic properties were evaluated on B16 cells infected with bacteria E. coli. It was shown that matrices cause a dramatic decrease in infected cells viability up to 15% and can be considered for the combined therapy. Therefore, electrospinning provides an opportunity to produce Cu2Im-loaded polymer matrices, which exhibit long-lasting combined toxic effect. All of these properties make them promising effective solid carriers for targeted transdermal therapy of melanoma.
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Comparative Analysis of Antioxidant Properties of Lactobacillus and Bifidobacterium-Based Preparations
Mr. Andrey Romanovich Komarov
Abstract: The gut microbiota is one of the most important factors in the formation of immunity. Lactobacillus and bifidobacteria are key components of the gut microbiota of a healthy person. Modern scientific research indicates the presence of antioxidant properties of lacto- and bifidobacteria, as well as their cellular components, which provides some degree of protection of the human body from diseases caused by oxidative stress. In this work we studied the reducing activity of lacto- and bifidobacteria by direct potentiometry method and carried out a comparative evaluation of the preparations. The mediator system K3[Fe(CN)6]/K4[Fe(CN)6] was used as an oxidant reagent. Antioxidant activity was characterized by the change in the redox potential of the system under study. In the course of the study it was found that the highest antioxidant activity was shown by Bac-set Forte ("AMD Protexin Ltd.)
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A Primary Predictive Model for Obtaining Highly Specific Polyclonal Antibodies to Nucleic Acids
Mr. Alexander Tolstykh
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Abstract: Antibodies to nucleic acids are a significant focus of research, as they serve as markers of autoimmune diseases. However, the use of antibodies for nucleic acid detection has not gained widespread acceptance due to the low immunogenicity of nucleic acids, which is attributed to their small molecular weight, and the high cross-reactivity potential of antibodies. This study focuses on the low specificity of antibodies. Our objective is to investigate whether it is possible to produce highly specific polyclonal antibodies against nucleic acids, as such agents could have applications in the molecular diagnostics of viral infections, providing a fast and cost-effective alternative to existing methods.
The aim of this work is to develop a predictive model of the "polyclonal antibody-potato pathogen" interaction, which could aid in enhancing the specificity of polyclonal antibodies to nucleic acids. The essence of the proposed bioinformatic model lies in a Python-based program we developed, that can identify unique sequences in the genome of the selected pathogen, which can subsequently be targeted for antibodies production.
Our model demonstrated that the minimum sequence length required to ensure the uniqueness of a ribotope is 11, although antibodies are capable of recognizing even shorter nucleic acid sequences. Based on the obtained data, in vivo experiments are planned to generate antibodies against the identified oligonucleotides and to test their specificity.
This model has the potential to be extrapolated to human viral pathogens and could eventually find applications in molecular diagnostics of viral infections, which has to be precise and early.
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Partially crystallized biopolymer of hyaluronan as fast-acting hemostatic agent
Mr. Oleg V. Evseenkov
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Abstract: A new biopolymer based on hyaluronic acid has been developed. Its special feature is the conversion of amorphous hyaluronan into a cellular three-dimensional biopolymer with partial crystallization. The average cell size is about 10 μm, which allows to place in them (or capture) some biological objects, such as erythrocytes and platelets. At the same time, at the macro level, the material is a cotton-like substance, convenient for manipulation, unlike the volatile powder of amorphous hyaluronan. The material can act as a carrier of various biologically active substances, including medicinal ones, forming conjugates and cocrystals with them. Material with integrated trombine proved to be very effective hemostatic agent with time-to-hemostasis 15-20 sec on liver and spleen wounds.
Pharmaceutical drug development of bacteriophages and their enzymes
Dr. Maria N. Anurova
Abstract: Infections associated with the provision of medical care are inextricably linked to the peculiarities of the treatment and diagnostic process. Each department of the treatment and preventive care facility has unique characteristics of the epidemic process of these infections. The most common cause of infections associated with medical care are gram-negative microorganisms: Pseudomonas aeruginosa, Acinetobacter baumannii, and representatives of the family Enterobacteriaceae, including Klebsiella pneumoniae, Escherichia coli. These microorganisms are often able to form resistance to the main classes of antimicrobial drugs. In case of infections caused by multidrug-resistant pathogens, combined treatment methods are used, including the use of bacteriophage preparations and their enzymes. The aim of this study was: development of production technology and rational algorithm for selection of bacteriophages as part of phage cocktail for effective phagotherapy and phagoprophylaxis of infections associated with medical care, and development of dosage forms with endolysins.
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Enhancing Ovarian Cancer Detection: A Multi-Input Neural Network Approach Utilizing Multiomic Data to Overcome Proteomic Limitations
Mr. Ilya Pichugin
Abstract: Introduction. Swift detection of ovarian cancer crucial for patient’s chances of recovery. Multiomic analysis seized a pivotal role in early cancer detection, as it allows patient’s samples to be interpreted on different levels of molecular biology. Specifically, proteomic experiments are traditionally used for early detection of ovarian cancer. However, clinical proteomic tests possess several limitations: high performance cost, limited technological availability and unsatisfying sensitivity level that delivers around 25% of missing protein values. Subsequently, neural networks are developed as a solution to improve these metrics. Methods. We designed a multi-input model, incorporating mRNA levels, protein aminoacids sequence, GO annotations, patient’s meta-information and relevant PubMed publications as our variables. Attention based multi-modal DNN architecture was the most appropriate due to a variety of inputs. Two datasets were selected to test the solution: human tumor cell lines dataset NCI60 and healthy human tissues dataset as the control group. We have used tokens to describe data domain in input and have vectorized proteins properties described above to predict missing proteins from known gene expressions. Validation set consists of 30% of the summary protein set from two datasets. Results. The solution reaches 0.6 R2 overall and 0.5-0.64 R2 per ovary cancer sample. Our model increased protein sensitivity by 12.5% through extrapolation of transcriptomic experiments. Despite no direct correlation between mRNA and protein levels, mRNA leads to protein formation, therefore, its levels can predict missing protein values. Discussions. Implementation of neural networks with integrated multiomics data significantly exceeds restrictions of traditional ovarian cancer detection methods incuding isolated proteomic tests, increasing patient’s chances of recovery. It is also cost and time effective and thus more available for laboratories and patients.
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Control of the permeability of magnetically sensitive polyelectrolyte capsules by a low-frequency magnetic field: theory and experiment.
Mr. Ivan Burmistrov
Abstract: Different micro- and nano-platforms can be used in targeted drug delivery systems. Among these, polyelectrolyte capsules (PECs) with a shell functionalized by magnetic nanoparticles can be distinguished. When a low-frequency magnetic field (LFMF) interacts with magnetic nanoparticles, the energy can be converted into rotational motion of the MNPs. This rotational motion has the potential to deform the PEC shell, which could then affect the release of substances from the carrier. In this study, we present the results of both experimental work and computer modelling. In the experimental part we established a frequency selective increase in the permeability of PECs under LFMF. Additionally, in the pulsed mode of LFMF, the effect of the duration of pauses between pulses on changes in the permeability of the PECs was demonstrated. Using computer modeling, the possibility of a resonant increase in the rotation amplitude of magnetic nanoparticles was shown. Furthermore, it has been demonstrated that pulsed modes are capable of achieving significant time-averaged deformations of the PEC shell, which were several times greater than those observed under continuous exposure to LFMF. This effect was observed in the case of exposure to a magnetic field of a non-resonant frequency. The theoretical and experimental results presented in this work demonstrate the presence of a resonant increase in the rotation of magnetic nanoparticles within the PEC shell under LFMF. The analysis of deformations occurring in the PEC shell provides insight into the potential applications of pulsed modes of LFMF.
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Exploring the Potential of Borneo Ant-Nest Plant (Myrmecodia pendens.) as a Hydrogel Formulation for Topical Applications
Ms. Destri Putri Ramadhanti
Abstract: Diabetics often have complications, one of which is a diabetic wound. In the treatment of diabetic wounds can be treated with either synthetic or natural ingredients. Myrmecordia pendens from Kalimantan are known to contain the active compound quercetin. Kuersetin is to have activity as a wound healing mechanism by enhancing the process of angiogenesis. Fraccination can separate the bioactive compound from the extract and increase its purity. This study was conducted to determine the effectiveness of hydrogel preparations containing quercetin compounds in the water fraction of the Kalimantan ant nest (Myrmecodia pendens) in the healing of diabetic wounds. Hydrogel preparation is expected to be effective as an alternative to diabetic wound healing because it consists of an outer layer as an anti-infection and an inner layer to heal wounds through the absorption of active substances by the gel.
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Cyclodextrin Influence on Solubility of Novel Fluoroquinolone Drug and Its Interaction with HSA
Mr. Ilia Kolmakov
Abstract: Antimicrobial resistance is still a serious threat to healthcare system worldwide. The emergence of resistance underlines the necessary of new drug development, e.g., the design of novel fluoroquinolones (FQ). It is crucial to investigate physicochemical and biological properties of new molecules such as solubility, delivery to targets, etc. Cyclodextrins (CD) are often used to improve drug’s properties by the formation of non-covalent drug-CD complexes. In the scope of the research we synthesized novel FQ drug - 3-(3,4-dimethoxyphenyl)-3-(6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)propanoic acid (PFQA) and determined its solubility in different media, analyzed PFQA complex formation with CD and investigated drug-human serum albumin (HSA) system. The solubility determination was conducted by shake-flask method at pH = 2.0 and 7.4 that model gastric and intestine media. PFQA is more soluble in neutral media (0.67 mg/mL). The CD complex formation with PFQA doubles this value, therefore FQ-CD more perspective for medical application. To determine drug-CD association constant (Ka), the analysis of ATR-FTIR spectra was performed in Scatchard coordinates for PFQA’s band 1425 cm(-1). We obtained two Ka values ~ 10^3M and ~10^2M that means FQ has two binding sites (quinolinone and methoxyphenyl moieties). We studied the FQ’s possible behavior in plasma by the FQ’s interaction with HSA. Fluorescence analysis of HSA’s quenching in the presence of FQ or FQ-CD was performed in Stern-Volmer coordinates. The constants K1(FQ+HSA)=(67.8±6.7)∙10^3M(-1) and K2(FQ-CD+HSA)=(45.6±6.3)∙10^3M(-1) revealed that CD does not affect FQ’s interaction with albumin significantly. Moreover, we found that new drug mainly binds with site I in HSA.
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Development of a Therapeutic and Prophylactic Product Based on Probiotics and Phages for Combating Intestinal Infections
Ms. Maria Pasivkina
Abstract: Against the background of the problem of antibiotic resistance development, the task of developing alternative ways of treatment and prevention of bacterial infections is relevant. The aim of this work is to develop a therapeutic and prophylactic product based on pro- and phagobiotics to combat intestinal infections. Microbiological, physical (electron microscopy, lyophilic drying), molecular genetic (full-genome sequencing) methods were used in the course of the research. Four lytic bacteriophages active against Salmonella Enteriditis, S. Infantis, S. Typhimurium and pathogenic E.coli strains were isolated. Five strains of lactobacilli meeting the requirements of MU 2.3.2.2789-10, MUK 4.2.602-10 were selected. Lyophilic drying of components without loss of their activity was worked out. Thus, we obtained a safe and effective in vitro combination of bacteriophages and lactobacilli in the form of lyophilizate as a basis for a therapeutic and prophylactic product against intestinal infections.
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Application of AI in the Digitization and Visualization of Synthesis Pathways for chemical API
Ms. Yulia Vasilyeva
Abstract: Introduction: Database creation on the synthesis chains of pharmaceutical substances from the list of pharmaceutical substances using AI, as well as calculation of the total need in raw materials based on this data. Methodology: LLM agent with a pre-trained model; means of visualizing synthesis chains, Excel software. Results: Chemical products from the List of Strategically Important Drugs list were sorted into chains and the need in each raw material required for their production was calculated. Discussion: This work serves national security assistance and the conception what raw materials should be produced locally. This work is especially relevant in connection with the import substitution.
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In Silico Study and Admet Prediction of Date (Phoenix dactilifera L) Seed Oil on Er-α Receptors in Breast Cancer
Ms. Nawaal Hilmy Anoez
Abstract: Breast cancer is a malignant tumor that grows in the breast tissue. Treatment of breast cancer with conventional drugs can cause toxic effects, so alternative treatments using natural ingredients are needed. Using the active compounds of the Phoenix seed oil (Phoenix dactilifera), P. dactilifera contains oleic acid, linoleic acid, palmitic acid, myristic acid, lauric acid, α-tocopherol, α-tocotrienol, β-sitosterol, campesterol, ∆5-avenastrol, hydroxytyrosol, protocatechuic acid, gallic acid, caffeic acid, and chlorogenic acid. This study aims to identify the interaction and binding of P.dactilifera compounds to the ER-α receptor and also predict the pharmacokinetic activity and toxicity of P.dactilifera compounds. Molecular docking of P.dactilifera compounds against ER-α receptor with PDB ID 3ERT. The software used ChemDraw 3D, AutoDock 4.2, Discovery Studio 2024, and PyMOL. Physicochemical, pharmacokinetics, and toxicity (ADMET) prediction using SwissADME and pkCSM web tools. The compound α-tocopherol shows similar docking results, including binding energy, inhibition constant, and ligand-receptor interactions with 4-OHT. The compounds that fulfilled all ADME prediction parameters are ∆5-avenasterol, α-tocopherol, α-tocotrienol, β-sitosterol, and campesterol. The safest compound to use as a drug is linoleic acid, with a maximum tolerated dose of -0.827 log mg/kg/day, categorized as non-toxic. Based on the results of this study, 5 compounds of P.dactilifera, which are α-tocopherol, α-tocotrienol, β-sitosterol, campesterol, ∆5-avenasterol, and linoleic acid, have been predicted to be a new breast anticancer drug candidates.