Exploring the potential of end-capping acceptor engineering on indolo[3,2-b]indole-based small molecules for efficient organic and perovskite solar cells.

Photovoltaic (PV) materials, especially organic and perovskite solar cells are effective candidates for meeting the rising global energy demand. Herein, we have designed indolo[3,2-b]indole-based six molecules (IDF1-IDF6) as hole-transporting materials (HTMs) for perovskite solar cells (PSCs) and donor materials for organic solar cells (OSCs). The results demonstrated that IDF1-IDF6 molecules have tight π-π stacking, more negative HOMO levels (-5.50 to -5.31 eV), low bandgaps (1.91 to 2.41 eV), high absorption coefficients, large Stokes shifts, high open-circuit photovoltages (1.31 to 1.50 V), and superior solubility with comparable stability compared with the reference (IDFR) and Spiro-OMeTAD molecules. The high light-harvesting efficiency and low exciton binding energy indicated that IDF1-IDF6 molecules have a higher photocurrent flow ability. The electronic excitation analyses of studied molecules showed that the IDF1-IDF6 molecules show stronger exciton dissociation, low charge coupling, and high intrinsic charge transfer with sharper charge flow than IDFR and Spiro-OMeTAD. Moreover, the high hole hopping rate, high total amount of charge transfer, and low reorganization energy with comparable charge transfer integral demonstrated that the designed molecules have effective hole transport ability for solar cells. Our remarkable results demonstrated that IDF1-IDF6 are advantageous molecules for the manufacturing of efficient PSCs and OSCs, and may have future commercial applications in the solar industry.

Designing of fluorine-substituted benzodithiophene-based small molecules with efficient photovoltaic parameters.

In this study, four hole-transporting materials (JY-M1, JY-M2, JY-M3, and JY-M4) are designed by modifying benzothiadiazole-based core with diphenylamine-based carbazole via acceptors through thiophene linkers. The designed molecules exhibited deeper HOMO energy with smaller energy gaps than the reference JY molecule which enhance their hole mobility. The absorption spectra of the JY-M1, JY-M2, JY-M3, and JY-M4 molecules are located at 380 nm to 407 nm in the gaseous phase and 397 nm to 433 nm in the solvent phase, which is red-shifted and higher than the reference molecule, demonstrating that designed molecules possess improved light absorption properties and enhanced effective hole transfer. The dipole moments of the designed molecules (14.74 D to 26.12 D) indicate a greater ability for charge separation, solubility and will be beneficial to produce multilayer films. Moreover, the results of hole reorganization energy (0.38198 eV to 0.45304 eV) and charge transfer integral (0.14315 eV to 0.14665 eV) of designing molecules show improved hole mobility and lower recombination losses compared to the JY molecule. Overall, we suggested that the structural modifications in the designed molecules contributed to their enhanced efficiency in converting light energy into electrical energy and have the potential for utilization in solar devices, paving the way for future advancements in the field of photovoltaics.

Mental and physical health correlates of the psychological impact of the first wave of COVID-19 among general population of Pakistan.

The primary aim was to assess the role of mental and physical health of COVID-19 and its psychological impact in the general population of Pakistan during the first wave of COVID-19. It was hypothesized that there would be a significant predictive association among socio-demographic variables, psychological impact and mental health status resulting from COVID-19, and poor self-reported physical health would be significantly associated with adverse psychological impact and poor mental health status because of COVID-19. A cross-sectional survey research design was used in which 1,361 respondents were sampled online during lockdown imposed in the country. The Impact of Events Scale-Revised (IES-R) was used to assess the psychological impact of COVID-19, and the Depression Anxiety Stress Scales (DASS-21) was used to assess participants' mental health status. 18% of the respondents reported moderate to severe event-specific distress, 22.6% reported moderate to severely extreme depression, 29% reported moderate to extreme anxiety, and 12.1% reported moderate to extreme stress. Female gender, having graduate-level education, currently studying, and self-reported physical symptoms (persistent fever, chills, headache, cough, breathing difficulty, dizziness, and sore throat) were significantly associated with higher levels of psychological impact exhibited through higher scores on the IES-R and poorer mental health status exhibited through higher scores on the DASS-21 (Depression, Anxiety, and Stress Subscales).

Application of Fe-RGO for the removal of dyes by catalytic ozonation process.

Due to continuous industrialization, the discharge of hazardous dyes has enormously disrupted the ecosystem causing environmental problems. Due to the stable recalcitrant nature of dyes, advanced catalytic ozonation processes with the latest catalyst are under investigation. Fe-RGO is an effective oxidation catalyst, and the metal loaded platform provides enhanced catalytic performance. This study aims to investigate the effectiveness of Fe-RGO/O3 process for the removal of dyes. In the current research, the application of iron-coated reduced graphene oxide (Fe-RGO) was studied as a catalyst in the heterogeneous catalytic ozonation process to remove dyes. Methylene blue (MB) was selected as a model pollutant. RGO was prepared using the improved Hummers method and was coated with iron (Fe) implying the impregnation method. The FTIR, SEM-EDX, XRD, and BET analyses of RG and Fe-RGO were performed to characterize the catalyst. The effect of various parameters such as pH (3-10), catalyst dose (0.01-0.04 g), and radical scavengers (NaHCO3, NaCl) on removal efficiency was elucidated. The result revealed an excellent catalytic efficiency of Fe-RGO in the ozonation process. At optimum conditions, 96% removal efficiency was achieved in catalytic ozonation at pH 7 with a catalyst dose of 0.02 g and ozone dose 0.5 mg/min, after 10 min. Interestingly, a slight decrease in removal efficiency was observed in the catalytic ozonation process in hydroxyl radical scavengers (NaCl and NaHCO3), which makes the proposed catalyst more applicable in real conditions. Therefore, it is concluded that Fe-RGO can be used as an excellent catalyst for the removal of dyes in real conditions where radical scavengers may be present in a significant amount.

Emotional response bias, autistic traits and paranormal beliefs in patients with Obsessive Compulsive Disorder.

OBJECTIVE: To find the relationship involving autistic traits, paranormal beliefs and emotional response bias in obsessive compulsive disorder patients. METHOD: The cross-sectional quasi-experimental study was conducted from November 2017 to November 2018 at the Government College University, Lahore, Pakistan, and comprised patients with obsessive compulsive disorder and healthy controls from the general population aged 20-40 years. Data was collected using the self-reporting Autism Spectrum Quotient, the Revised Paranormal Belief Scale, the Emotional Recognition Task and the Obsessive Compulsive Disorder symptom checklist. Data was analysed using SPSS 20. RESULTS: Of the 140 participants, there were 70(50%) patients and as many controls. Overall, there were 72(52%) males and 68(48%) females. High level of autistic traits (p<0.001) and paranormal beliefs (p<0.001) had a significant impact on obsessive compulsive disorder. Impairments in recognition of emotions were related to the presence of high autistic traits and obsessive compulsive symptoms in the patients group (p<0.05). Emotion of disgust (p<0.001) was significantly impaired in the patients, while the differences were not significant in terms of emotions of happiness and surprise (p>0.05). CONCLUSIONS: Autistic traits, paranormal beliefs and emotional response bias were found to have a significant relationship in obsessive compulsive disorder patients.

A randomized controlled trial of a forgiveness intervention program with female acid attack survivors in Pakistan.

Despite the traumatic effects of acid violence on its victims, treatment options are very limited. The present study was aimed at examining the efficacy of a forgiveness intervention with female survivors of acid attack violence in Pakistan. Female acid attack victims in Pakistan were randomized to either a forgiveness group (n = 8) or a treatment-as-usual (TAU; n = 8) control group. The forgiveness group received twice-a-week forgiveness sessions for 4 months, whereas the TAU group either received typical psychological treatment sessions for acid attack victims or no treatment. All participants were assessed on their levels of forgiveness, anger, anxiety, depression, and hope four times prior to the 4-month intervention period, twice after the intervention period, and once at the 1-year follow-up. Posttreatment, the forgiveness intervention group showed greater improvement in hope, anger, anxiety, and depression when compared with the TAU group. Upon further examinations, both groups improved on forgiveness from pretreatment to posttreatment, but the forgiveness group had a higher baseline. From pretreatment to the 12-month follow-up, the forgiveness group, when compared with the TAU group, showed greater improvement in all areas except for depression. This is the first study that examined the effects of a forgiveness intervention for acid attack victims in Pakistan. Results showing the improvement posttreatment as well as over a 1-year period posttreatment are encouraging.

Reno Protective Role Of N Acetyl Cysteine And Aqueous Extract Of Berberis Lycium Royale Root Bark On Rats.

BACKGROUND: N acetyl cysteine and Berberis lycium Royale root bark have been used to treat kidney diseases. Objectives of the study were to evaluate the individual and combined effect of N acetyl cysteine and aqueous extract of Berberis lycium Royale root bark in Gentamicin induced nephrotoxicity in rats. This randomized control trial conducted at Islamic International Medical College, Rawalpindi in collaboration with NIH, Islamabad in 1 month from Sep to Oct 2020. METHODS: Fifty Wister albino rats of 10-12 weeks old were divided into five groups with 10 in each group. Group 1 was normal control given food and water only and remaining 40 were in treatment groups. Nephrotoxicity was induced by intraperitoneal injection of Gentamicin (80mg/kg) for 6 days in group 2, 3, 4 and 5. After induction of nephrotoxicity, Group 3 was administered N acetyl cysteine 140mg/kg per oral, Group 4 was given aqueous extract of Berberis lycium Royale root bark 400 mg/kg per oral and Group 5 was given both N acetyl cysteine 140mg/kg per oral and aqueous extract of Berberis lycium Royale root bark 400 mg/kg per oral for 21 days. Serum uric acid was measured in all groups after 30 days to observe the reversal of renal injury. RESULTS: The results of this study indicate that Group 3, Group 4 and Group 5 showed a decrease in serum uric acid level as compared to Disease Control Group (Group 2). However, Group 5 significantly reduced uric acid (p-0.05). CONCLUSIONS: Combined effect of N acetyl cysteine and aqueous extract of Berberis lycium Royale root bark showed improvement in uric acid level in Gentamicin induced nephrotoxicity in rats.

Subtractive Proteome Mining Approach towards Unique Putative Drug Targets Identification for Salmonella typhimurium.

BACKGROUND: Salmonella typhimurium is a rod-shaped bacteria with a Gram-negative genus, belonging to the Enterobacteriaceae family of microbes, which invades the intestinal lumen of Human. Salmonella typhimurium is a root source, accounting for gastroenteritis in humans as well as in other mammals. Gastroenteritisis associated with Salmonella Typhimurium interacts with the contaminated food and water and spreads to nearby people in the area. Small intestine is attacked by Salmonella, which then enter into the bloodstream momentarily, and are responsible for millions of mortalities and morbidities around the globe. Salmonella typhimurium toxins cause gastrointestiritis due to inflammation in the stomach and intestine in infants and young children. It accounts for millions of deaths with a higher incidence rate in developing countries. METHODS: In the current research, subtractive proteome mining has been done to recognize putative drug targets. The proteome was analyzed through blast in order to exclude homologous proteins. Bacterial essential proteins were predicted and the participation of the essential genes in the metabolic pathways has been analyzed. RESULTS: 36 essential genes and 15 unique pathways have been identified as potential drug targets among the total of 1934 proteins. The location of proteins is determined as an outer membrane. 3 proteins out of 36 essential proteins are recognized as putative drug targets. CONCLUSION: In the future, virtual screening for the evaluation of novel clinical compounds for the identified proteins will be effective and valuable for Salmonella Typhimurium infection in Homo sapiens.