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Mohammad Bagher Khorrami,1,2 Hamid Reza Sadeghnia,3 Alireza Pasdar,1,4 Majid Ghayour-Mobarhan,5 Bamdad Riahi-Zanjani,6 Alireza Hashemzadeh,7 Mohammad Zare,2 Majid Darroudi8 1Department of Modern Sciences and Technologies, Faculty of Medicine, Mashhad University of Medical Sciences, Mashhad, Iran; 2Social Security Organization, 17th Shahrivar Hospital, Mashhad, Iran; 3Division of Neurocognitive Sciences, Psychiatry and Behavioral Sciences Research Center, Mashhad University of Medical Sciences, Mashhad, Iran; 4Division of Applied Medicine, Medical School, University of Aberdeen, Aberdeen, UK; 5Biochemistry of Nutrition Research Center, Mashhad University of Medical Sciences, Mashhad, Iran; 6Medical Toxicology Research Center, Mashhad University of Medical Sciences, Mashhad, Iran; 7NanoBioEletrochemistry Research Center, Bam University of Medical Sciences, Bam, Iran; 8Nuclear Medicine Research Center, Mashhad University of Medical Sciences, Mashhad, Iran Purpose: The purpose of this study was to investigate the acute toxic potential of cerium oxide nanoparticles (CNPs) synthesized by pullulan in adult male Wistar rats. Patients and methods: Thirty male Wistar rats randomly were divided into five experimental groups of six animals each. The animals were received 50, 100, 200, and 400 mg/kg CNPs for 14 consecutive days. At the end of the experiment, the rats were euthanized and histopathological evaluation of the liver and renal tissues, as well ass, the markers of serum oxidative stress including thiobarbituric acid reactive substances, total sulfhydryl content, and antioxidant capacity (using ferric reducing/antioxidant power assay) were assessed. Hematological parameters and the activity of liver function enzymes were also measured. Results: The results of this study showed that CNPs caused no significant changes in the activity of liver enzymes, hepatic and renal histopathology and hematological parameters, while significantly improved serum redox status. Conclusion: Acute administration of pullulan-mediated CNPs is safe and possess antioxidant activity. Keywords: green synthesis, metal oxide, sol-gel, toxicology, radical scavenger

Abstract Background There is a belief that consuming a significant amount of omega-3 and omega-6 fatty acids can positively affect chronic diseases. However, the connection between these fatty acids and type 2 diabetes mellitus (T2DM) risk remains unclear. To explore this further, we conducted a study to investigate the relationship between dietary intake of omega-3 and omega-6 fatty acids (FA), as well as omega-6 to omega-3 ratio, and the odds of T2DM. Methods Our research involved a cross-sectional analysis of data from the Ravansar Non-Communicable Disease (RaNCD) cohort. We evaluated their dietary habits using a comprehensive 118-item food frequency questionnaire (FFQ). To determine the aforementioned association, we employed logistic regression analysis to calculate odds ratios (OR) and 95% confidence intervals (CIs). Results The prevalence of T2DM among 8744 qualified participants was 751 (8.6%). After considering all the possible factors that could affect the outcome, high dietary omega-3 intake was associated with a 58% lower likelihood of T2DM (OR: 0.42; 95% CI: 0.32, 0.56; P-trend:

Abstract Background The weight-adjusted-waist index (WWI) is a relatively new index to obesity. This study aimed to explore the reationship between WWI and cardiovascular disease (CVD). Methods This cross-sectional study included 8,899 participants aged 35 to 65 from the Ravansar non-communicable diseases (RaNCD) cohort study in Ravansar, Iran. The WWI was calculated by dividing waist circumference (WC) by the square root of weight. The receiver operating characteristic (ROC) curve was utilized to assess the predictive performance of WWI in relation to CVD. The study applied multiple logistic regression to assess the association between WWI and CVD. Results Participants had an average age of 47.52 ± 8.29 years, with 45.30% being men and 41.13% residing in rural areas. The prevalence of CVD was found to be 17.36%. A positive correlation between WWI and CVD was obseved, with individuals in the highest WWI quartile having a 36% (OR = 1.36, 95%CI: 1.11, 1.78) greater odds of CVD compared to those in the lowest quartile (OR = 1.03, 95%CI: 0.79, 1.33) (ptrend = 0.010). Subgroup analyses indicated stronger links between WWI and CVD among participants over 50, males, urban residents, those of high socioeconomic status (SES), and passive smokers (p

Abstract Background Non-communicable diseases (NCDs) are the leading cause of death around the world. The Dietary Quality Index-International (DQI-I) is one of the indicators that shows changes in diet and its association with NCDs. The aim of this study is to measure the association between the DQI-I and major metabolic risk factors. Methods This study is a cross-sectional study based on data collected in the first phase of the prospective cohort study on Ravansar non-communicable diseases (RaNCD). To perform clinical and biochemical tests such as lipid profile, blood glucose and liver enzymes, blood samples were collected using standard vacutainer blood collection techniques. Information from the food frequency questionnaire containing 118 food items was used to score each person’s DQI-I. Binary logistic regression was used to determine the association between the DQI-I tertile and the metabolic risk factors. Linear regression was also used for the association between subgroups of DQI-I score and the metabolic risk factors. Results The total number of subjects in this study was 7,115, with a mean age of 47.14 ± 8.29 years. Dietary quality was generally poor, with 37.03% in the lowest tertile. Men had better dietary quality than women. Anthropometric measures, blood pressure, triglycerides and blood glucose were lower in the lowest tertile of dietary quality. A one-unit increase in the total DQI-I resulted in a 0.19 decrease in total cholesterol. Higher dietary quality was associated with a 22% increased risk of high triglycerides, a 19% increased risk of low high-density density lipoprotein, a 5% decreased risk of elevated low-density lipoprotein, a 42% increased risk of high blood pressure, and a 99% increased risk of high fasting blood glucose. Higher dietary quality was also associated with a 33% increased risk of overweight/obesity. Conclusion The study found that participants had poor dietary quality, with some favorable metabolic outcomes in the lowest tertile, but concerning associations in the highest tertile, including increased risk for high triglycerides, blood pressure, and obesity. The complex associations suggest that balanced, multifaceted interventions are needed.

Abstract Diabetes and its complications pose a significant threat to global health. Various factors contribute to the development of diabetes, with diet being an important trigger. The Dietary Quality Index-International (DQI-I) serves as an indicator of changes in diet and its association with chronic diseases, including diabetes. The aim of this study is to examine the association between DQI-I and diabetes in adults. Data from the first phase of the Ravansar Non-Communicable Disease Cohort Study (RaNCD) were used for this cross-sectional study. The study included individuals from western Iran aged between 35 and 65 years. The DQI-I was used to assess diet quality and the essential aspects of a healthy diet. Multiple logistic regression analyses were performed to compare DQI-I total score and diabetes. A total of 7,079 individuals were included, including 608 diabetic and 6,471 healthy individuals. The mean DQI-I score was 60.51 ± 8.47 in healthy individuals and 63.12 ± 8.64 in diabetics. The odds of developing diabetes were higher in individuals with a higher DQI-I (adjusted odds ratio: 1.49, 95% CI: 1.30–1.73). The variety was 13.43 ± 4.47 in diabetics and 12.59 ± 4.79 in healthy individuals. Adequacy was 33.23 ± 3.71 in diabetics and 33.79 ± 3.37 in healthy individuals. Moderation was 13.27 ± 6.05 in diabetics and 11.79 ± 5.47 in healthy individuals. The overall balance was 2.88 ± 2.21 in the healthy group and 2.61 ± 2.13 in the diabetics. The macronutrient ratio was 2.15 ± 1.88 in the healthy group and 2.04 ± 1.84 in the diabetics. The fatty acid ratio was 0.72 ± 1.29 in the healthy group and 0.56 ± 1.17 in the diabetic group. The overall balance score was higher in the healthy subjects. The DQI-I total score was higher in diabetics, indicating a positive association between diabetes and the DQI-I. Therefore, the importance of continuous dietary management and education of diabetic patients should be emphasized.

Abstract Background Dietary patterns play a crucial role in the development and management of metabolic syndrome (MetS). The Healthy Beverage Index (HBI) is a novel tool that assesses the quality of beverage choices in the diet and provides insights into their potential impact on metabolic health. The aim of this study was to investigate the association between the HBI and the MetS. Methods This cross-sectional study was conducted using data collected at baseline from the Ravansar Noncommunicable Disease Cohort Study. A total of 9,025 participants aged 35 to 65 years were included in the analysis. HBI was calculated using food items from the Food Frequency Questionnaire (FFQ). MetS status was defined according to established criteria, and logistic regression analysis was performed to assess the association between HBI scores and MetS, adjusting for potential confounding variables. Results In our study, 41.13% of the population was found to have MetS, with a significant association between MetS and tertiles of HBI. Furthermore, the logistic regression model showed a significant inverse association between HBI scores and the odds of developing a MetS (OR = 0.90; 95% CI: 0.86, 0.94), even after adjusting for confounding factors, emphasizing the potential protective effect of higher HBI scores. Conclusion Increased HBI scores were associated with lower risk of MetS, emphasizing the importance of choosing health-promoting beverages in controlling MetS. These findings support the association between dietary habits and metabolic health and provide practical guidance for individuals and public health initiatives aimed at improving metabolic outcomes.

Abstract Purpose The potential dietary inflammatory index (DII) and the phenomenon of obesity have been linked in recent studies, but it is unclear whether this connection is dependent on metabolic status. Therefore, it was thought that this research would be useful in establishing the relationship between obesity phenotypes and DII. Methods The 5956 people who took part in the Ravansar non-communicable diseases (RaNCD) cohort research (MHNO) were put into four groups: metabolically unhealthy obesity (MUO), metabolically healthy obesity (MHO), metabolically unhealthy non-obesity (MUNO), and metabolically healthy non-obesity. According to the International Diabetes Federation's criteria, MUO exhibits at least two metabolic disorders and have a body mass index of 30 kg/m2 or higher. DII was extracted from the participant's dietary consumption data. Results When possible confounders like age, gender, smoking, drinking alcohol, and exercise were taken into account, more adherence to DII was linked to a higher odds of MHO compared to MHNO (OR: 1.44; CI 95% 1.18, 1.75). Additionally, we discovered that greater adherence to DII was significantly related to higher odds for MUO compared to MHNO (OR: 1.67; CI 95% 1.3, 2.15). However, we found no association between adherence to DII and MUNO. Conclusions Our findings indicated that greater adherence to DII was significantly associated with higher odds of MUO. However, it substantially increased the chances of both phenotypes of obesity. Level of evidence Level V–Cross-sectional observational study.

Abstract Digital twins, innovative virtual models synthesizing real-time biological, environmental, and lifestyle data, herald a new era in personalized medicine, particularly dermatology. These models, integrating medical-purpose Internet of Things (IoT) devices, deep and digital phenotyping, and advanced artificial intelligence (AI), offer unprecedented precision in simulating real-world physical conditions and health outcomes. Originating in aerospace and manufacturing for system behavior prediction, their application in healthcare signifies a paradigm shift towards patient-specific care pathways. In dermatology, digital twins promise enhanced diagnostic accuracy, optimized treatment plans, and improved patient monitoring by accommodating the unique complexities of skin conditions. However, a comprehensive review across PubMed, Embase, Web of Science, Cochrane, and Scopus until February 5th, 2024, underscores a significant research gap; no direct studies on digital twins’ application in dermatology is identified. This gap signals challenges, including the intricate nature of skin diseases, ethical and privacy concerns, and the necessity for specialized algorithms. Overcoming these barriers through interdisciplinary efforts and focused research is essential for realizing digital twins’ potential in dermatology. This study advocates for a proactive exploration of digital twins, emphasizing the need for a tailored approach to dermatological care that is as personalized as the patients themselves.

Abstract Background The Lipid Accumulation Product (LAP) is a measure that indicates excessive fat accumulation in the body. LAP has been the focus of research in epidemiological studies aimed at forecasting chronic and metabolic diseases. This study aimed to evaluate the association between LAP and type 2 diabetes mellitus (T2DM) among adults in western Iran. Methods The study involved 9,065 adults who participated in the initial phase of the Ravansar non-communicable diseases study (RaNCD) cohort. To investigate the association between LAP and T2DM, multiple logistic regressions were employed. Additionally, the receiver operating characteristic (ROC) curve was used to evaluate LAP’s predictive ability concerning T2DM. Results The participants had an average age of 47.24 ± 8.27 years, comprising 49.30% men and 50.70% women. The mean LAP was 53.10 ± 36.60 for the healthy group and 75.51 ± 51.34 for the diabetic group (P

Abstract Ischemic heart disease (IHD) is a condition in which the heart is starved of oxygen. Knowing the dietary risk factors implementing appropriate nutritional interventions in this regard seems essential. Therefore, the present study was carried out to determine the epidemiological features of IHD affected by dietary risks. This study used data from the Global Burden of Disease (GBD) study. In this study, we collected information on death, years lived with disability (YLD), and disability-adjusted life years (DALYs) of IHD affected by dietary risks in one hundred thousand people with 95% confidence based on the direct Age Standard Rate (ASR). We applied these data based on the Socio-demographic Index (SDI). In 2019, the number of IHD deaths, YLDs, and DALYs attributable to dietary risks was 62.43 million (95% UI [50.97–73.63] per 100,000 population), 36.88 (95% UI [23.87–53.32] per 100,000 population), and 1271.32 (95% UI [1061.29–1473.75] per 100,000 population), respectively. We found that the lowest DALYs of IHD affected by dietary risks by ASR are for high SDI countries. Most dietary risk factors related to IHD in countries with high and high middle SDI were related to a diet high in red and processed meat, sodium, and low in legumes, but in countries with low and low middle SDI, it was related to a diet low in fiber, fruit, nuts and seeds, PUFA, seafood W3 fatty acids, vegetables and whole grain. Considering that the dietary risk factors related to IHD are different based on SDI, it is necessary to consider nutritional interventions according to SDI.

We herein report the asymmetric organocatalytic addition of azlactones to allenoates. Upon using chiral quaternary ammonium salt catalysts, i.e., Maruoka’s binaphthyl-based spirocyclic ammonium salts, the addition of various azlactones to allenoates proceeds in a β-selective manner with moderate levels of enantioselectivities (up to 83:17 er). Furthermore, the obtained products can be successfully engaged in nucleophilic ring opening reactions, thus giving highly functionalized α-amino acid derivatives.

Abstract Diabetes mellitus (DM) is among the most widespread non-communicable diseases and poses a substantial global health challenge. The aim of this study was to examine the incidence of DM and its nutritional, anthropometric, laboratory, demographic, and behavioral determinants, as well as comorbidities, within a Kurdish population residing in western Iran. This research was conducted in the Ravansar Non-Communicable Disease (RaNCD) cohort study, followed 9170 participants aged 35–65 years, for an average ± SD of 7.11 ± 1.26 years, from 2015 until 2023. A hierarchical Cox regression model was used to estimates the adjusted hazard ratios (HRs). The incidence of DM was 4.45 (95% CI 3.96, 4.99) per 1000 person-years. We found several significant predictors for DM incidence, including prediabetes, comorbidity, urban residence, total antioxidant capacity (TAC), and the interaction between gender and body mass index (BMI). Prediabetes emerged as the strongest predictor of DM incidence, with a hazard ratio of 10.13 (CI 7.84, 13.09). Additionally, having two diseases (HR = 2.18; 95% CI 1.44, 3.29) or three and more diseases (HR = 3.17; 95% CI 2.06, 4.90) increased the risk of developing DM. Also, the hazard ratios for the effects of gender on DM incidence in the normal, overweight, and obese BMI groups were 0.24, 0.81, and 1.01, respectively. The presence of prediabetes and obesity serve as the crucial indicators for the onset of DM, emphasizing the pressing need for interventions to prevent DM in these circumstances. Furthermore, there are notable disparities between urban and rural populations in this study, warranting further investigations to ascertain the underlying causes of such variations.

Abstract Objective The demand for esthetics has increased in today's world and most parents prefer to preserve their children's primary anterior teeth until their natural exfoliation. However, an intracanal post is required to provide retention for reconstruction of severely damaged anterior teeth due to caries or trauma. Various materials and methods may be used for the fabrication of intracanal posts. This study assessed the fracture strength and fracture mode of primary canine teeth reconstructed with prefabricated and customized polyethylene and glass fiber posts. Materials and Methods This in vitro study evaluated 60 extracted primary canine teeth in four groups (n = 15). After pulpectomy and post space preparation with 4 mm depth, composite resin post, prefabricated glass fiber post (Whitepost), customized glass fiber post (Interlig), or customized polyethylene fiber post (Ribbond) were placed in the root canals to provide retention, and the tooth crown was restored with bulk‐fill composite resin. The fracture strength was then measured in a universal testing machine. The fracture mode was also evaluated visually. Results The mean fracture strength was 22.45 ± 5.06, 33.10 ± 8.5, 30.20 ± 7.33, and 32.61 ± 5.73 N/mm2 in the composite resin post, Whitepost, Interlig, and Ribbond groups, respectively. The fracture strength was significantly lower in the composite group than in the remaining three groups (p = 0.000). No other significant differences were found (p > 0.05). Also, no significant difference was observed among the study groups in the fracture mode (p = 0.241). Conclusion The composite resin post yielded a significantly lower fracture strength than the prefabricated and customized glass and polyethylene fiber posts, but the fracture mode was not significantly different among the four groups.

Abstract Background The aim of this study was to examine the association between different metabolic obesity phenotypes and the non-alcoholic fatty liver disease (NAFLD). Methods This cross-sectional analysis utilized data from the baseline phase of the Ravansar non-communicable diseases (RaNCD) cohort study, which involved 8,360 adults. Participants with a Fatty Liver Index (FLI) score of ≥ 60 was classified as having NAFLD. The FLI score was calculated using liver non-invasive markers and anthropometric measurements. Participants were categorized into four phenotypes based on the presence or absence of metabolic syndrome and obesity. Logistic regression analysis was used to evaluate the association of NAFLD and obesity phenotypes. Results According to the FLI index, the prevalence of NAFLD was 39.56%. Participants with FLI scores of ≥ 60 had higher energy intake compared to those in the FLI

Abstract Current evidence suggests that non-traditional serum lipid ratios are more effective than traditional serum lipid parameters in predicting vascular diseases, and both of them are associated with dietary patterns. Therefore, this study aimed to investigate the relationship between the dietary inflammatory index (DII) and atherogenic indices using traditional serum lipid parameters (triglyceride (TG), total cholesterol (TC), LDL cholesterol (LDL–c), high-density lipoprotein cholesterol (HDL–c)) and non-traditional serum lipid ratios (atherogenic index of plasma (AIP), Castelli's index-I (CRI_I), Castelli's index-II (CRI_II), the lipoprotein combination index (LCI), and the atherogenic coefficient (AC)). Basic information from the Ravansar Non-Communicable Diseases cohort study was utilized in the present cross-sectional observational study. The study included 8870 adults aged 35–65 years. A validated food frequency questionnaire (FFQ) was used to measure DII. We compared the distributions of outcomes by DII score groups using multivariable linear regression. The difference between DII score groups was evaluated by the Bonferroni test. The mean ± SD DII was − 2.5 ± 1.43, and the prevalence of dyslipidemia was 44%. After adjusting for age, sex, smoking status, alcohol consumption status, physical activity, systolic blood pressure (SBP), diastolic blood pressure (DBP), fasting blood sugar (FBS), body mass index (BMI) and socioeconomic status (SES), participants in the highest quartile of DII had a greater risk for CRI_I (β = 0.11, CI 0.05, 0.18), CRI_II (β = 0.06, CI 0.01, 0.11), LCI (β = 0.11, CI 288.12, 8373.11), AC (β = 0.11, CI 0.05, 0.17) and AIP (β = 0.06, CI 0.02, 0.10). Moreover, according to the adjusted logistic regression model, the risk of dyslipidemia significantly increased by 24% (OR: 1.24, 95% CI 1.08–1.41), 7% (OR: 1.07, 95% CI 0.94, 1.21) and 3% (OR: 1.03, 95% CI 0.91, 1.16) in Q4, Q3 and Q2 of the DII, respectively. Finally, diet-related inflammation, as estimated by the DII, is associated with a higher risk of CRI-I, CRI-II, LCI, AC, and AIP and increased odds of dyslipidemia.

Abstract Background Metabolic syndrome (MetS) is associated to sleep duration. It is crucial to identify factors that disrupt sleep regulation. The study aimed to assess the indirect effect of risk factors related to MetS severity through sleep duration by utilizing a structural equation model (SEM). Methods The study involving 3,935 adults from the baseline data of the Ravansar Non-Communicable Disease (RaNCD) cohort study. MetS severity scores were the outcome variables. SEM was employed to explore the relationships, utilizing IBM SPSS and AMOS version 23. Results The mean MetS severity score was higher in women compared to men (0.25 vs. 0.16, P = 0.003). In men, socioeconomic status (SES) has a positive direct effect (β = 0.048) and a negative indirect effect (β=-0.006) on MetS severity. Increased physical activity is directly (β=-0.036) and indirectly (β=-0.093) associated with reducing MetS severity. Nap duration is directly linked to an increase (β = 0.072) but has an indirect effect (β=-0.008) in decreasing MetS severity. In women, SES has a direct (β=-0.020) and indirect (β=-0.001) inverse relationship with MetS severity. Increased physical activity is directly (β=-0.048) and indirectly (β=-0.036) associated with decreasing MetS severity in women. Nap duration is directly associated with an increase in MetS severity (β=-0.018) but indirectly contributes to its reduction (β=-0.002). Sleep duration not only directly affects MetS severity but is also influenced by age, SES, physical activity, obesity and nap duration. Conclusion Physical activity, SES, and nap duration directly and indirectly effect the MetS severity. Sleep duration was recognized as a mediating variable that supports the indirect effects.

Abstract Introduction Hypertension (HTN) is a significant global health concern associated with morbidity and mortality. Recent research has explored the potential relationship between dietary protein intake and the development of HTN. This study aims to investigate the association between dietary amino acids and the incidence of HTN. Methods This nested case-control study utilized data from the Ravansar Non-Communicable Disease (RaNCD) Cohort Study. The study included 491 new HTN cases identified over a 6-year follow-up period. For each case, four controls were randomly selected through density sampling. A food frequency questionnaire (FFQ) consisting of 125 food items was used to calculate dietary amino acid intake. HTN was determined based on systolic blood pressure ≥ 140 mmHg and/or diastolic blood pressure ≥ 90 mmHg and/or current use of antihypertensive medication in subjects without pre-existing HTN at the start of the cohort study. Conditional logistic regression was used to estimate crude and adjusted odds ratios for HTN risk. Results The median intake of all amino acids was lower in patients with HTN compared to the control group. After adjusting for various variables in different models, the risk of developing HTN tended to increase with higher dietary amino acid intake (excluding tryptophan and acidic amino acids). Specifically, individuals in the third tertile had a higher risk of developing new HTN than those individuals in the lowest tertile, although this difference was not statistically significant (P > 0.05). Conclusion The findings suggest that there may be an association between increased dietary amino acid intake and the risk of developing HTN, although this association was not statistically significant in this study. Further investigations in diverse populations are needed to explore the relationship between amino acids and HTN, as well as to determine the potential positive and negative effects of specific amino acid patterns on hypertension.

Background: Premature menopause (PM) is the cessation of ovarian function before age 40. PM women are more likelyto have cardiovascular diseases (CVDs), diabetes, and mental disorders. This is the first study that assessed the associationof single nucleotide polymorphisms (SNPs) with anti-heat shock protein 27 (Hsp27), High-sensitivity C-reactive protein(hs-CRP), and PM and serum pro-oxidant-antioxidant balance (PAB), as putative risk factors for CVDs. We aimed toexplore the association of oxidative stress markers with eight different SNPs shown to be related to premature menopause.Materials and Methods: In this cross-sectional research, we included 183 healthy women and 117 premature menopausalwomen. We determined baseline characteristics for all participants and measured serum hs-CRP, anti-HSP-27 antibody titer, and PAB levels using the established methods. Genotyping for eight SNPs was done usingthe tetra amplification refractory mutation system polymerase chain reaction (Tetra-ARMS PCR) and allele-specificoligonucleotide PCR (ASO-PCR) methods.Results: We found a significant difference between mean serum PAB levels and the genetic variant of rs16991615(P=0.03). ANCOVA showed a significant effect of the genotypes rs4806660 and rs10183486 on hs-CRP serum levelsin the case and control groups, respectively (P=0.04 and P=0.007). ANCOVA also showed an association betweenrs244715 genotypes and anti-hsp27 serum levels in the case group (P=0.02). There was a significant effect of thegenotypes of rs451417 on the serum hs-CRP level in the control group (P=0.03).Conclusion: There was a significant association of the genetic variants related to PM with oxidative stress and inflammatorymarkers (serum PAB, anti-hsp27 antibody, and hs-CRP). Accordingly, this seems to be an effective approach topredicting susceptible subjects for cardiovascular and mental disorders as well as various cancers.

This study investigated the interaction of vanadocene dichloride complex (VDC) as anticancer agent with C20 and M+@C20 (M = Li, Na, K) nano-cages at M06-2X/6-311g(d,p) level of theory. Corrected interaction energy values between two fragment were evaluated. Computed C…Cl* distances of the Cp2VCl2…C20 and Cp2VCl2…M+@C20 molecules were compared. C…Cl interaction between VDC and nano-caged was illustrated QTAIM and RDG analyses. Interaction influence on the molecular orbital results were provided and compared with free VDC. Charge flows between two fragments were determined with electrophilicity-based charge transfer (ECT). Also, 35Cl NQR and EPR parameters of the Cp2VCl2…C20 and Cp2VCl2…M+@C20 complexes were computed. Metal effect on the computed spectroscopic parameters were illustrated.