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In this study, the ability of the highly scalable metal-organic framework (MOF) CALF-20 to adsorb polar and non-polar gases at low pressure was investigated using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The results from the simulated adsorption isotherms revealed that the highest loading was achieved for SO2 and Cl2, while the lowest loading was found for F2 molecules. The analysis of interaction energies indicated that SO2 molecules were able to form the strongest adsorbent-adsorbate interactions and had a tight molecular packing due to their polarity and angular structure. Additionally, Cl2 gas was found to be highly adsorbed due to its large van der Waals surface and strong chemical affinity in CALF-20 pores. MD simulations showed that SO2 and Cl2 had the lowest mobility inside CALF-20 pores. The values of the Henry coefficient and isosteric heat of adsorption confirmed that CALF-20 could selectively adsorb SO2 and Cl2. Based on the results, it was concluded that CALF-20 is a suitable adsorbent for SO2 and Cl2 but not for F2. This research emphasizes the importance of molecular size, geometry, and polarity in determining the suitability of a porous material as an adsorbent for specific adsorbates.

Functionalization of organic linker in metal–organic frameworks (MOFs) has been a popular method to utilize the porous material for a wide range of applications. In xylene separation, dimethyl functionalization of MOFs had demonstrated improved adsorptions properties. However, the effect of different xylene isomers on the organic linker is still not fully understood. In this work, the MIL-53(Al) MOF was functionalized with two methyl groups in ortho-, meta- and para-positions. The energy and thermochemical properties of xylene isomers when complexed dimethyl functionalized MIL-53(Al) MOFs were investigated using semiempirical quantum chemical PM6 method. The adsorption model of xylene isomers over meta-dimethyl-MIL-53(Al) (MDM) produced the lowest energy and the most thermochemically stable complex. The electronic properties, natural charge, nuclear magnetic resonance, aromaticity and molecular electrostatic potential of MDM complexes were further characterized using density functional theory (DFT) calculations at B3LYP/6-31G(d) level. DFT calculations revealed that the complex of MDM with m-xylene had the lowest adsorption energy and the highest reactivity, caused by the oxygen atoms surrounding the Al metal ion. In contrast, the complex of MDM with o-xylene had the highest energy of adsorption and the lowest reactivity, mostly governed by weak π interactions. Based on the results, we propose the use of MDM MOF for adsorption and separation of xylene isomers.

Melicope latifolia (DC.) T. G. Hartley (Rutaceae) was reported to contain various phytochemicals including coumarins, flavonoids, and acetophenones. This study investigates the antidiabetic and antioxidant effects of M. latifolia bark extracts, fractions, and isolated constituents. Melicope latifolia extracts (hexane, chloroform, and methanol), fractions, and isolated constituents with varying concentrations (0.078–10 mg/mL) were subjected to in vitro α-amylase and dipeptidyl peptidase-4 (DPP-4) inhibitory assay. Molecular docking was performed to study the binding mechanism of active compounds towards α-amylase and DPP-4 enzymes. The antioxidant activity of M. latifolia fractions and compounds were determined by 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging and β-carotene bleaching assays. Melicope latifolia chloroform extract showed the highest antidiabetic activity (α-amylase IC50: 1464.32 μg/mL; DPP-4 IC50: 221.58 μg/mL). Fractionation of chloroform extract yielded four major fractions (CF1–CF4) whereby CF3 showed the highest antidiabetic activity (α-amylase IC50: 397.68 μg/mL; DPP-4 IC50: 37.16 μg/mL) and resulted in β-sitosterol (1), halfordin (2), methyl p-coumarate (3), and protocatechuic acid (4). Isolation of compounds 2–4 from the species and their DPP-4 inhibitory were reported for the first time. Compound 2 showed the highest α-amylase (IC50: 197.53 μM) and β-carotene (88.48%) inhibition, and formed the highest number of molecular interactions with critical amino acid residues of α-amylase. The highest DPP-4 inhibition was exhibited by compound 3 (IC50: 911.44 μM). The in vitro and in silico analyses indicated the potential of M. latifolia as an alternative source of α-amylase and DPP-4 inhibitors. Further pharmacological studies on the compounds are recommended.

The inhibition of α-glucosidase and DPP enzymes capable of effectively reducing blood glucose level in the management of type 2 diabetes. The purpose of the present study is to evaluate the inhibitory potential of α-glucosidase and DPP (IV) activity including with the 2-NBDG uptake assay and insulin secretion activities through in vitro studies. The selected of active compounds obtained from the screening of compounds by LC-MS were docked with the targeted enzyme that involved in the mechanism of T2DM. From the results, root extracts displayed a better promising outcome in α-glucosidase (IC50 2.72 ± 0.32) as compared with the fruit extracts (IC50 3.87 ± 0.32). Besides, root extracts also displayed a better activity in the inhibition of DPP (IV), enhance insulin secretion and glucose uptake activity. Molecular docking results revealing that phlorizin binds strongly with α-glucosidase, DPP (IV) and Insulin receptor (IR) enzymes with achieving the lowest binding energy value. The present work suggests several of the compounds have the potential that contribute towards inhibiting α-glucosidase and DPP (IV) and thus effective in lowering post-prandial hyperglycaemia.

The main challenge in the development of scientific education in Malaysia is the lack of interest in science among students. One of the reasons for this discrepancy lies in the fact that these fields often require laboratory exercises to provide effective skill acquisition and hands-on experience. Physical experiments increase the costs due to their required equipment, space, and maintenance staff. A virtual laboratory can provide a cost-efficient way to organize high-quality laboratory work for many students. It is a damage resistance laboratory, thus opening the possibility to learn from mistakes. In Science, Technology, Engineering, and Mathematics (STEM) education, virtual laboratories can offer effective scientific exploration at a low cost. The objective of this research is to develop a platform for open-source virtual laboratories for STEM education inside and outside of Universiti Putra Malaysia (UPM). The virtual laboratory initiative is known as “AsperLabs”. This web-based interface offers several open-source virtual experiments for three subjects including physics, chemistry, and biology. Asperlabs have been utilized at Foundation level in UPM and STEM programs at local secondary schools. It has received positive feedback from students on both levels and will be included in the course materials for Foundation Program at UPM in the near future.

Herein, we detail an atomic-level investigation of the cutinase enzyme encapsulated within a model metal-organic framework (MOF) platform using quantum mechanics calculations and molecular dynamics simulations. Cutinase, when encapsulated in an isoreticularly expanded MOF-74 (cutinase@IRMOF-74-VI), was proven to maintain its structural stability at temperatures that would otherwise denature the enzyme in its unprotected native state. Hydrogen bonding and salt bridge interactions, most notably involving arginine residues at the surface of the enzyme, were critical for stabilizing cutinase within the pore channels of IRMOF-74-VI. The findings reported support the viability of enzyme encapsulation in a porous material by demonstrating that a model enzyme not only retains its structural integrity but also remains accessible and active under extreme and foreign conditions.

A series of tridentate ONS Schiff bases were synthesised via condensation by reacting 2,3-dihydroxybenzaldehyde with S-2-methylbenzyldithiocarbazate (S2MBDTC) (1), S-4-methylbenzyldithiocarbazate (S4MBDTC) (2) and S-benzyldithiocarbazate (SBDTC) (3) in an equimolar ratio (10 mmol). The Schiff bases were then reacted with diphenyltin(IV) and dimethyltin(IV) dichloride in an equimolar ratio (1 mmol) yielding six new organotin(IV) compounds (4–9). All the compounds were successfully characterised by elemental analysis, FT-IR, multinuclear NMR, UV–Vis, mass spectroscopy and molar conductivity. The molecular geometries for five compounds, 3, 5, 6, 8 and 9, have been established by X-ray crystallography. The five-coordinate geometry for each of the diorganotin molecules was defined by two carbon atoms from the tin-bound substituents as well as three donor atoms derived from the dinegative, tridentate dithiocarbazate ligands, namely thiolate-S, phenoxide-O and imine-N atoms. The resultant five-coordinate C2NOS geometries were intermediate between ideal square pyramidal and trigonal bipyramidal geometries. The diphenyltin(IV) compounds (4–6) exhibited particularly promising and selective cytotoxicity against the A2780 (ovarian), BE2-C (neuroblastoma), SJ-G2 (glioblastoma) and MIA (pancreas) cancer cell lines. The interactions of the compounds (4–9) with calf thymus (CT-DNA) were evaluated using an electronic absorption method, and 7, 8, 9 were found to have good DNA binding affinity. The molecular docking studies of compounds (4–9) with DNA revealed that the compounds interacted with duplex DNA via hydrogen bonding, hydrophobic and electrostatic interactions.

Bacterial infections are regarded as one of the leading causes of fatal morbidity and death in patients infected with diseases. The ability of microorganisms, particularly methicillin-resistant Staphylococcus aureus (MRSA), to develop resistance to current drugs has evoked the need for a continuous search for new drugs with better efficacies. Hence, a series of non-PAINS associated pyrrolylated-chalcones (1–15) were synthesized and evaluated for their potency against MRSA. The hydroxyl-containing compounds (8, 9, and 10) showed the most significant anti-MRSA efficiency, with the MIC and MBC values ranging from 0.08 to 0.70 mg/mL and 0.16 to 1.88 mg/mL, respectively. The time-kill curve and SEM analyses exhibited bacterial cell death within four hours after exposure to 9, suggesting its bactericidal properties. Furthermore, the docking simulation between 9 and penicillin-binding protein 2a (PBP2a, PDB ID: 6Q9N) suggests a relatively similar bonding interaction to the standard drug with a binding affinity score of −7.0 kcal/mol. Moreover, the zebrafish model showed no toxic effects in the normal embryonic development, blood vessel formation, and apoptosis when exposed to up to 40 µM of compound 9. The overall results suggest that the pyrrolylated-chalcones may be considered as a potential inhibitor in the design of new anti-MRSA agents.

Covalent organic frameworks (COFs) have a distinguished surface as they are mostly made by boron, carbon, nitrogen and oxygen. Many applications of COFs rely on polarity, size, charge, stability and hydrophobicity/hydrophilicity of their surface. In this study, two frequently used COFs sheets, COF-1 and covalent triazine-based frameworks (CTF-1), are studied. In addition, a theoretical porous graphene (TPG) was included for comparison purposes. The three solid sheets were investigated for aromaticity and stability using quantum mechanics calculations and their ability for water and ethanol adsorption using molecular dynamics simulations. COF-1 demonstrated the poorest aromatic character due to the highest energy delocalization interaction between B–O bonding orbital of sigma type and unfilled valence-shell nonbonding of boron. CTF-1 was identified as the least kinetically stable and the most chemically reactive. Both COF-1 and CTF-1 showed good surface properties for selective adsorption of water via hydrogen bonding and electrostatic interactions. Among the three sheets, TPG’s surface was mostly affected by aromatic currents and localized π electrons on the phenyl rings which in turn made it the best platform for selective adsorption of ethanol via van der Waals interactions. These results can serve as guidelines for future studies on solvent adsorption for COFs materials.

The inhibition of α-glucosidase and DPP enzymes capable of effectively reducing blood glucose level in the management of type 2 diabetes. The purpose of the present study is to evaluate the inhibitory potential of α-glucosidase and DPP (IV) activity including with the 2-NBDG uptake assay and insulin secretion activities through in vitro studies. The selected of active compounds obtained from the screening of compounds by LC-MS were docked with the targeted enzyme that involved in the mechanism of T2DM. From the results, root extracts displayed a better promising outcome in α-glucosidase (IC50 2.72 ± 0.32) as compared with the fruit extracts (IC50 3.87 ± 0.32). Besides, root extracts also displayed a better activity in the inhibition of DPP (IV), enhance insulin secretion and glucose uptake activity. Molecular docking results revealing that phlorizin binds strongly with α-glucosidase, DPP (IV) and Insulin receptor (IR) enzymes with achieving the lowest binding energy value. The present work suggests several of the compounds have the potential that contribute towards inhibiting α-glucosidase and DPP (IV) and thus effective in lowering post-prandial hyperglycaemia.

A series of aminated- (1–9) and sulfonamide-containing diarylpentadienones (10–18) were synthesized, structurally characterized, and evaluated for their in vitro anti-diabetic potential on α-glucosidase and DPP-4 enzymes. It was found that all the new molecules were non-associated PAINS compounds. The sulfonamide-containing series (compounds 10–18) selectively inhibited α-glucosidase over DPP-4, in which compound 18 demonstrated the highest activity with an IC50 value of 5.69 ± 0.5 µM through a competitive inhibition mechanism. Structure-activity relationship (SAR) studies concluded that the introduction of the trifluoromethylbenzene sulfonamide moiety was essential for the suppression of α-glucosidase. The most active compound 18, was then further tested for in vivo toxicities using the zebrafish animal model, with no toxic effects detected in the normal embryonic development, blood vessel formation, and apoptosis of zebrafish. Docking simulation studies were also carried out to better understand the binding interactions of compound 18 towards the homology modeled α -glucosidase and the human lysosomal α -glucosidase enzymes. The overall results suggest that the new sulfonamide-containing diarylpentadienones, compound 18, could be a promising candidate in the search for a new α-glucosidase inhibitor, and can serve as a basis for further studies involving hit-to-lead optimization, in vivo efficacy and safety assessment in an animal model and mechanism of action for the treatment of T2DM patients.

The ability of room temperature ionic liquids (RTILs) to act as media for self-aggregation of amphiphilic molecules have been widely reported. However, insights on how the self-aggregation of amphiphiles occur in RTILs at the atomic level is very important to further utilize its potential. Here, the ability of a non-ionic surfactant to self-aggregate in RTILs was modelled and evaluated using computational approach. Molecular dynamics (MD) simulations were carried out to model the self-aggregation process of Polysorbate 80 (T80) in water and in 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF6] and 1-butyl-3-methylimidazolium tetrafluoroborate, [BMIM][BF4]. The aggregation behaviour of T80 in water and both RTILs were observed during 50 ns of MD simulations. In comparison to water, the self-aggregation of T80 was found significantly slower in both RTILs. Simulation results revealed weak solvophobicity of RTILs in comparison with the hydrophobic effect in water. The effect of different anions was unclear, possibly due to the equal ability of both RTILs to facilitate self-aggregation when compared with water. A spherical model of T80 aggregate was built and then simulated in water and in both RTILs. Results indicated that the aggregate had better structural stability in RTILs than in water.

Tyrosinase is the main enzyme that catalyzes the browning of fruits, fungi and vegetables, and melanogenesis process in mammals. Kojic monooleate (KMO) is an ester produced via esterification of kojic acid (KA) with oleic acid and has the potential as a tyrosinase inhibitor. Previously, we have reported the optimization study of the KMO nanoemulsion using Mixture Experimental Design and Response Surface Methodology. This study aims to investigate the in vitro cytotoxicity, tyrosinase inhibitory and release activities of KMO and KMO nanoemulsion. Our study found that both the KMO and KMO nanoemulsion was not cytotoxic against 3T3 mouse embryonic fibroblast cell line with the IC50 > 500 μg/mL. The tyrosinase inhibition assay conducted by using 3,4-dihydroxy phenyl l -alanine ( l -DOPA) substrate revealed a significant potency of KMO (IC50 = 85.98 μM) and its nano-emulsified system (IC50 = 68.20 μg/mL), when compared to KA with the IC50 = 124.28 μM. From Franz cell release study, up to 45.94 ± 0.03% of KMO was released from the nanoemulsion system and diffuses across the cellulose acetate membrane after 8 h of study time, and the kinetic mechanism analysis revealed that the data was most fitted with the zeroth-order model. Moreover, in silico molecular docking was applied to determine binding energy and predict the interaction of mushroom tyrosinase (PDB ID: 2Y9X ) with KMO. The binding energy of the KMO against 2Y9X was −5.70 kcal/mol. The best docked complex was mostly interacted via hydrophobic interaction involving His61, His85, Glu256, His259, Asn260, His263, Phe264, Met280, Gly281, Ser282, Val283, Ala286 residues. Based on the results obtained, the KMO nanoemulsion was suggested to be suitable for use in cosmeceuticals field, and further study through in vivo approach should be carried out to clarify the efficacy and safety of the KMO nanoemulsion.

Six new organotin(IV) compounds of Schiff bases derived from S-R-dithiocarbazate [R = benzyl (B), 2- or 4-methylbenzyl (2M and 4M, respectively)] condensed with 2-hydroxy-3-methoxybenzaldehyde (oVa) were synthesised and characterised by elemental analysis, various spectroscopic techniques including infrared, UV-vis, multinuclear (1H, 13C, 119Sn) NMR and mass spectrometry, and single crystal X-ray diffraction. The organotin(IV) compounds were synthesised from the reaction of Ph2SnCl2 or Me2SnCl2 with the Schiff bases (S2MoVaH/S4MoVaH/SBoVaH) to form a total of six new organotin(IV) compounds that had a general formula of [R2Sn(L)] (where L = Schiff base, R = Ph or Me). The molecular geometries of Me2Sn(S2MoVa), Me2Sn(S4MoVa) and Me2Sn(SBoVa) were established by X-ray crystallography and verified using density functional theory calculations. Interestingly, each experimental structure contained two independent but chemically similar molecules in the crystallographic asymmetric unit. The coordination geometry for each molecule was defined by thiolate-sulphur, phenoxide-oxygen and imine-nitrogen atoms derived from a dinegative, tridentate dithiocarbazate ligand with the remaining positions occupied by the methyl-carbon atoms of the organo groups. In each case, the resulting five-coordinate C2NOS geometry was almost exactly intermediate between ideal trigonal-bipyramidal and square-pyramidal geometries. The cytotoxic activities of the Schiff bases and organotin(IV) compounds were investigated against EJ-28 and RT-112 (bladder), HT29 (colon), U87 and SJ-G2 (glioblastoma), MCF-7 (breast) A2780 (ovarian), H460 (lung), A431 (skin), DU145 (prostate), BE2-C (neuroblastoma) and MIA (pancreatic) cancer cell lines and one normal breast cell line (MCF-10A). Diphenyltin(IV) compounds exhibited greater potency than either the Schiff bases or the respective dimethyltin(IV) compounds. Mechanistic studies on the action of these compounds against bladder cancer cells revealed that they induced the production of reactive oxygen species (ROS). The bladder cancer cells were apoptotic after 24 h post-treatment with the diphenyltin(IV) compounds. The interactions of the organotin(IV) compounds with calf thymus DNA (CT-DNA) were experimentally explored using UV-vis absorption spectroscopy. This study revealed that the organotin(IV) compounds have strong DNA binding affinity, verified via molecular docking simulations, which suggests that these organotin(IV) compounds interact with DNA via groove-binding interactions.

Protein Arginine Deiminase IV (PAD4) is a promising target for treating rheumatoid arthritis. Here, an in-silico screening was performed using PAD4 crystal structure against National Cancer Institute Diversity Set III compounds. Results obtained from the docking studies showed that the compounds have high affinity towards the protein. Visual inspections of the top compounds indicated that they preferred to bind at the front door of the catalytic pocket instead of the back door. The current results from this screening could provide a basis for the development of new PAD4 inhibitors.

The present study investigated the antidiabetic properties of the extracts and fractions from leaves and stem bark of M. glabra based on dipeptidyl peptidase-4 (DPP-4) and &alpha, amylase inhibitory activity assays. The chloroform extract of the leaves was found to be most active towards inhibition of DPP-4 and &alpha, amylase with IC50 of 169.40 &mu, g/mL and 303.64 &mu, g/mL, respectively. Bioassay-guided fractionation of the leaves&rsquo, chloroform extract revealed fraction 4 (CF4) as the most active fraction (DPP-4 IC50: 128.35 &mu, g/mL, &alpha, amylase IC50: 170.19 &mu, g/mL). LC-MS/MS investigation of CF4 led to the identification of trans-decursidinol (1), swermirin (2), methyl 3,4,5-trimethoxycinnamate (3), renifolin (4), 4&prime, 5,6,7-tetramethoxy-flavone (5), isorhamnetin (6), quercetagetin-3,4&prime, dimethyl ether (7), 5,3&prime, 4&prime, trihydroxy-6,7-dimethoxy-flavone (8), and 2-methoxy-5-acetoxy-fruranogermacr-1(10)-en-6-one (9) as the major components. The computational study suggested that (8) and (7) were the most potent DPP-4 and &alpha, amylase inhibitors based on their lower binding affinities and extensive interactions with critical amino acid residues of the respective enzymes. The binding affinity of (8) with DPP-4 (&minus, 8.1 kcal/mol) was comparable to that of sitagliptin (&minus, 8.6 kcal/mol) while the binding affinity of (7) with &alpha, amylase (&minus, 8.6 kcal/mol) was better than acarbose (&minus, 6.9 kcal/mol). These findings highlight the phytochemical profile and potential antidiabetic compounds from M. glabra that may work as an alternative treatment for diabetes.

Six new tin(IV) compounds derived from tridentate dinegatively charged ONS dithiocarbazate Schiff bases derived from 2-hydroxy-3-methoxybenzaldehyde (H2L1, H2L2 and H2L3) and 2,3-dihydroxybenzaldehyde (H2L4, H2L5 and H2L6) (where H2Ln = di-acids of Schiff base) are reported. The compounds were characterised by elemental analysis, FT-IR and multinuclear NMR (1H, 13C and 119Sn) spectroscopy. The crystal structures of tin(IV) [S-4-methybenzyl-β-N-(2-hydroxy-3-methoxybenzylmethylene)dithiocarbazate] (2) and tin(IV) [S-benzyl-β-N-(2-hydroxy-3-methoxy benzylmethylene)dithiocarbazate] (3) were determined by X-ray single crystal diffraction analysis. X-ray crystallography showed the molecular geometries in homoleptic 2 and 3 to be quite similar in which the dinegative tridentate ligand coordinated the tin atoms via thiolate-S, phenoxide-O and imine-N atoms. The coordination geometries are based on an octahedron with like-atoms mutually trans. The experimental findings were validated by density functional theory (DFT) calculations at the B3LYP/LanL2DZ/6-311G(d,p) level of theory. All the tin(IV) compounds, except the insoluble compound 2 were screened for their in vitro cytotoxicity against a panel ten of cancer cell lines and one normal breast cell line (MCF-10 A) by MTT assay. Interestingly, the cytotoxicity of five tin(IV) compounds against HT29, MCF7 and MIA was higher than the reference drug, cisplatin.

Stochastic molecular dynamics simulations were performed to investigate the solvation free energy of 15 neutral amino acid side chain analogues in aqueous and five, 1-butyl-3-methylimidazolium ([BMIM])-based ionic liquids. The results in aqueous were found highly correlated with previous experimental and simulation data. Meanwhile, [BMIM]-based RTILs showed better solvation thermodynamics than water to an extent that they were capable of solvating molecules immiscible in water. Non-polar analogues showed stronger solvation in hydrophobic RTIL anions such as [PF6]− and [Tf2N]− while polar analogues showed stronger solvation in the more hydrophilic RTIL anions such as [Cl]−, [TfO]− and [BF4]−.

In this report, molecular dynamics simulations were applied in order to investigate the effect of Room Temperature Ionic Liquid (RTIL) anions toward the structure and dynamic properties of lipases. Two lipases were studied; Candida antarctica lipase B and Candida rugosa lipase were solvated by five RTILs that contained the same cation, with increasing hydration levels. Several properties were investigated: structural deviations and flexibility of the protein conformation, the behaviour of RTILs at the protein surface, and the interactions between RTILs and water molecules in the systems. Both lipases' conformations showed an increased structural stability in RTILs when compared to an aqueous solution. The lowest structural deviation was observed around 15 to 20 percent of water content (w/w protein). The RTIL with the chloride anion was shown to be the exception however, inducing the least structural stability at low water percentages. The flexibility of both lipases was clearly affected when transferred from aqueous into RTILs. The flexible regions found for both lipases in water were significantly more rigid in RTILs. Around the protein surface, the behaviour of RTIL anions and the water molecules was similar to other conventional organic solvents. The water retention ability for all RTIL anions was consistent for both lipases except for the bis(trifluoromethylsulfonyl)imide anion, which showed distinctive behaviour toward different protein surface properties. The effect of water content was more profound compared to the difference between the RTILs anions studied. However, it was found that the structural and dynamic properties of the lipases were affected by the behaviour of anions toward the hydration layer of the enzymes.

Migraine is a common neurological disorder, prevalent in almost all over the world population and being considered as the 13th major medical disorder among other major disorders across the globe, generally characterized with unilateral or bilateral headache, nausea and vomiting. In developing world, countries like Pakistan, most of the patients are not well aware of migraine headaches, as usually taken for simple headache due to no proper awareness. Usually it is not a contagious condition and most of the time it is recoded as episodic in nature. To assess the migraine, its frequency, symptoms, usual triggers and patients’ perceptions, the present study was conducted. For this purpose a prospective study was carried out based on properly designed questionnaire. The data were collected from 7 educational institutes, including students of Islamia College Peshawar, University of Peshawar, Khyber Medical College, Engineering University Peshawar, Fatima Jinnah College Peshawar, Commerce College Peshawar and Agriculture University Peshawar. Part of data was also collected from patients visiting Khyber Teaching Hospital Peshawar for their headache problems. A total of 270 questionnaires were filled up. About 81 (30.00%) headache cases were recorded, fulfilling the International criteria of Headache. Out of 81 recorded cases, 31 (38.3%) patients were of migraine with aura and 50 (61.7%) were of migraine without aura condition. The prevalence of migraine in the study population was found to be 30.00%. The frequency of female migraine patients was higher i.e. 31 (34.1%) than the male sufferers 50 (27.9%). The present study clearly showed that the higher frequency (65.0%) of migraine exists in the age group of above 30 years age. The most prevalent trigger was found to be tension, which was in parallel followed by the lack of sleep or oversleeping. A family history for migraine was found in migraine patients. Usually the condition was found to limit the routine activities of patients. The present study recorded that most of the migraine patients (40.2%) did not visit doctors at hospital and preferably go for self-medication, which really needs a public awareness in order to properly cope this neurological disorder, which may pose future medical complications as well.

Problems with transdermal drug delivery were directly associated with the skin barrier which is the lipid bilayer at the stratum corneum. Chemical penetration enhancers such as swollen micelles that formed from the solubilisation of the surfactants in the nano-emulsion system could provide an effective solution. However, the structural properties of swollen micelles from nano-emulsions of palm-oil esters, whose behaviour is related to colloidal systems, have not been studied in great detail. In this paper, we report on the use of molecular dynamics (MD) simulations to investigate the structural properties of swollen micelles of oleyl oleate (OE). Five series of 10 ns MD simulations were performed at different micelle compositions to determine the structural evolution of OE/Span20 (S20) swollen micelles. We also carried out four MD simulations on the structure of S20, OE/S20, Tween80 (T80) and OE/T80 micelles to study the effect of different surfactants and the addition of OE into the systems. The shapes o...

We investigate the structure and dynamics of α-Chymotrypsin in five room temperature ionic liquids (RTILs) sharing a common cation, hydrated with different water percentages (w/w) (weight of water over protein). Results from molecular dynamics simulations are correlated with experimental evidences from studies on the activity of enzymes in RTILs. α-Chymotrypsin protein structure is closer to its native crystallographic structure in RTILs than in aqueous environment. We show that the structural properties of α-Chymotrypsin were affected by the water concentration assayed in a typical bell-shaped profile, which is also frequently reported for organic solvents. The protein structure was more native like at 10–20% of water (w/w) for all RTILs except for [BMIM][Cl]. We found that the fluctuations of the main chain in [BMIM][BF4] and [BMIM][TfO] were not significantly affected by the increasing amount of water. However, we were able to show that the flexible regions were the ones more hydrated, indicating that water is responsible for the flexibility of the protein. The solvation of the enzyme in water-immiscible RTILs, such as [BMIM][PF6] and [BMIM][Tf2N] lead to higher enzyme flexibility at increased water content. Enzyme solvation by [BMIM][Cl] resulted in ion penetration in the core enzyme structure, causing incremented flexibility and destabilization at low water percentages. All RTILs stripped water molecules from the protein surface, following a similar behavior also found in organic solvents. Anions formed structured arrangements around the protein, which allowed non-stripped water molecules to localize on the protein surface.