Quantitative Structure Activity Relationships in Computer Aided Drug Design: A Review

The process of processing a drug and reaching to the market consists of various steps. In the early times of Drug Discovery, researchers faced with little or no Structure Activity Relationships information regarding any chemical moiety. Computer Aided Drug Designing (CADD) is a discipline allowing various aspects of research to merge together and stimulate each other. CADD acts as a tunnel in Drug Discovery and accelerates finding new lead compounds. The theoretical basis of CADD involves quantum mechanics and molecular modelling studies like Structure-based design, Ligand-based design, database searching and binding affinity. QSAR is structural descriptors of chemical compound to its biological activity. It is very important to find out relationships between molecular structure and useful properties and so Drug Discovery and Development get more complex. But automation of chemical synthesis and pharmacological screening provides a vast amount of experimental data. Keywords: QSAR, Drug Design, CADD, Descriptor

DU Undergraduate Showcase: Research, Scholarship, and Creative Works

DU Undergraduate Showcase: Research, Scholarship, and Creative Work

Impact of opioid-free analgesia on pain severity and patient satisfaction after discharge from surgery: multispecialty, prospective cohort study in 25 countries

Background: Balancing opioid stewardship and the need for adequate analgesia following discharge after surgery is challenging. This study aimed to compare the outcomes for patients discharged with opioid versus opioid-free analgesia after common surgical procedures.Methods: This international, multicentre, prospective cohort study collected data from patients undergoing common acute and elective general surgical, urological, gynaecological, and orthopaedic procedures. The primary outcomes were patient-reported time in severe pain measured on a numerical analogue scale from 0 to 100% and patient-reported satisfaction with pain relief during the first week following discharge. Data were collected by in-hospital chart review and patient telephone interview 1 week after discharge.Results: The study recruited 4273 patients from 144 centres in 25 countries; 1311 patients (30.7%) were prescribed opioid analgesia at discharge. Patients reported being in severe pain for 10 (i.q.r. 1-30)% of the first week after discharge and rated satisfaction with analgesia as 90 (i.q.r. 80-100) of 100. After adjustment for confounders, opioid analgesia on discharge was independently associated with increased pain severity (risk ratio 1.52, 95% c.i. 1.31 to 1.76; P < 0.001) and re-presentation to healthcare providers owing to side-effects of medication (OR 2.38, 95% c.i. 1.36 to 4.17; P = 0.004), but not with satisfaction with analgesia (beta coefficient 0.92, 95% c.i. -1.52 to 3.36; P = 0.468) compared with opioid-free analgesia. Although opioid prescribing varied greatly between high-income and low- and middle-income countries, patient-reported outcomes did not.Conclusion: Opioid analgesia prescription on surgical discharge is associated with a higher risk of re-presentation owing to side-effects of medication and increased patient-reported pain, but not with changes in patient-reported satisfaction. Opioid-free discharge analgesia should be adopted routinely

An unusual presentation of stridor in an adolescent

[Extract] A girl aged 11 years had multiple visits to the general practitioner and emergency department (ED) with unusual episodes of sudden-onset respiratory distress associated with stridor. Clinical examination at the time of presentation was unremarkable apart from stridor, and oxygen saturations were normal. Radiography of the chest, neck and soft tissues were unremarkable. In view of the unusual presentation and parental concerns, extensive investigations were undertaken, all of which were within normal limits. Conditions causing stridor such as croup, extrinsic mediastinal compression and neurological conditions (seizures or Arnold–Chiari malformation) were excluded using detailed clinical evaluation, X-ray and magnetic resonance imaging. Given normal investigations, spontaneous resolution of stridor on sleep, varying and recurrent presentations, and the context of several psychological stressors, a provisional diagnosis of vocal cord dysfunction (VCD) was made

Extrapolated skin dose assessment with optically stimulated luminescent dosimeters

Anovel method is described for the measurement and calculation of surface and skin dose during megavoltage x-ray therapy utilising an extrapolation technique with optically stimulated Dosimeters. The technique utilises three configurations of an Optically Stimulated Luminescence (OSL) detector which provide different effective depth of measurement points. This allows the user to assess percentage build up dose at effective depths of 0.35, 0.55 and 0.85 mm. Performing an extrapolation technique, percentage dose at other effective depths such as the surface (0mm) or the Basal Cell layer (70 μm) depth can be estimated. Results have shown that extrapolated percentage dose of Dmax at a depth of 0.048 mm are 17.3%±2.3%, 28.2%±3.5% and 37.8%±3.8% for field sizes of 10cm × 10cm, 20cm × 20cm and 30cm × 30cm respectively. Comparative results measured with the Attix chamber which has an estimated effective depth of 0.048 mm were 16.5%, 28% and 36.8% respectively, thus showing close agreement (within 1%) with the extrapolation technique. The OSL extrapolation technique will allow users of OSL detectors to accurately assess surface and skin dose using this technique.</p