Department of Life Sciences

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In silico targeting of non-structural 4b protein from dengue virus 4 with spiropyrazolopyridone: study of molecular dynamics simulation, admet and virtual screening
(VirusDisease, 2018) Waqar Hussain; Iqra Qaddir; Sajid Mahmood; Nouman Rasool
Dengue fever is one of the most prevalent disease in tropical and sub-tropical regions of the world. According to the World Health Organisation (WHO), approximately 3.5 billion people have been affected with dengue fever. Four serotypes of dengue virus (DENV) i.e. DENV1, DENV2, DENV3 and DENV4 have up to 65% genetic variations among themselves. dengue virus 4 (DENV4) was ﬁrst reported from Amazonas, Brazil and is spreading perilously due to lack of awareness of preventive measures, as it is the least targeted serotype. In this study, non-structural protein 4B of dengue virus 4 (DENV4NS4B) is computationally characterised and simulations are performed including solvation, energy minimizations and neutralisation for the reﬁnement of predicted model of the protein. The spiropyrazolopyridone is considered as an effective drug against NS4B of DENV2, therefore, a total of 91 different analogues of spiropyrazolopyridone are used to analyse their inhibitory action against DENV4NS4B. These compounds are docked at the binding site with various binding afﬁnities, representing their efﬁcacy to block the binding pocket of the protein. Pharmacological and pharmacokinetic assessment performed on these inhibitors shows that these are suitable candidates to be used as a drug against the dengue fever. Among all these 91 compounds, Analogue-I and Analogue-II are analysed to be the most effective inhibitor having potential to be used as drugs against dengue virus.
Computational exploration of antiviral activity of phytochemicals against ns2b/ns3 proteases from dengue virus
(Turkish Journal of Biochemistry, 2018) Nouman Rasool; Aisha Ashraf; Muneeba Waseem; Waqar Hussain; Sajid
Background: Dengue fever has emerged as a serious threat in Pakistan in the last few years with high morbidity rates and substantial mortality. In the present study, NS2B/NS3 protease from four dengue virus (DENV) serotypes have been targeted using 2350 phytochemicals from various medicinal plants. Material and methods: The phytochemicals were subjected to docking against NS2B/NS3 proteases using AutoDock Vina focusing the binding site, and the binding energies were determined to screen the effectively docked phytochemicals. Pharmacological properties were also analyzed for all the phytochemicals using PreADMET web server. Results: Binding affinities ranged from −4.0 to –9.8 kcal/mol and a threshold of −9.0 kcal/mol was applied for screening compounds. A total of 18 phytochemicals are screened for passing all evaluation criteria of a drug in which three were for DENV1-NS2B/NS3, five for DENV2-NS2B/NS3, six for DENV3-NS2B/NS3 and four for DENV4-NS2B/NS3. Erycristagallin and Osajin from Erythrina variegate, PapraineA from Fumaria indica and Aloe-Emodin from Aloe vera are the most potent inhibitors of NS2B/NS3 protease from DENV1, DENV2, DENV3 and DENV4, having binding affinities of −9.6 kcal/ mol, −9.6 kcal/mol, −9.6 kcal/mol and −9.2 kcal/mol, respectively. Conclusion: The effective drug-like properties of all 18 phytochemicals demonstrate the inhibition potential against dengue virus replication in human beings.
The genus luteovirus from infection to disease
(European journal of plant pathology, 2018) Muhammad Ali; Sidra Anwar; Malik Nawaz Shuja; Rajiv Kumar Tripathi; Jaswinder Singh
Luteoviruses are economically important plant viruses. Specifically, barley yellow dwarf virus is epiphytotic to almost all small-grain cereal growing areas. The disease cycle is complex. This luteovirus has evolved several intelligent mechanisms to communicate with both plant and phloem-feeding insect-vectoraphid.Environmentalcuesinfluencedisease severity, aphid infestation and viral load. Within an aphid, virus circulates persistently in a nonpropagative manner and is transmitted selectively to the host plants. Selection of viruses within aphids has a role in virus isolate prevalence over a specific area. In the host-plant system, the virus has to release its single sense-strand RNA genome (approx. 5.6 to 6 kb), translateandsubsequentlyreplicateitsgenomeusingitsown replicase and host machinery. This review summarizes our current understanding of disease epidemiology and reviews the current literature encompassing viral infectivity, economic impact and control measures.
The first report of hepatitis b virus prevalence in skardu, gilgit baltistan: a neglected area of Pakistan
(Jundishapur Journal of Microbiology, 2018) Ali Raza; Muhammad Saleem; Muhammad Sohail Afzal
Tattooing trend: major cause of HCV transmission among youngsters
(Infectious Diseases, 2018) Braira Wahid; Komal Saleem; Nouman Rasool; Shazia Rafique; Amjad Ali; Muhammad Waqar; Muhammad Idrees
Structural and quantum mechanical computations to elucidate the altered binding mechanism of metal and drug with pyrazinamidase from mycobacterium tuberculosis due to mutagenicity
(ournal of Molecular Graphics and Modelling, 2018) Nouman Rasool; Saima Iftikhar; Waqar Hussain
Pyrazinamide is known to be the most effective treatment against tuberculosis disease and is known to have bacteriostatic action. By targeting the bacterial spores, this drug reduces the chances for the progression of the infection in organisms. In recent years, increased instances of the drug resistance of bacterial strains are reported. Pyrazinamidase, activator for pyrazinamide, leads to resistance against the drug due to mutagenicity across the world. The present study aimed at the quantum mechanistic analysis of mutations in pyrazinamidase to gain insights into the mechanism of this enzyme. Quantum mechanical calculations were performed to analyse the effect of mutations at the metal coordination site using ORCA software program. Moreover, conformational changes in PZase binding cavity has also been analysed due to mutations of binding pocket residues using CASTp server. In order to elucidate the behaviour of the mutant pyrazinamidase, docking of PZA in the binding pocket of PZase was performed using AutoDock Vina. Analysis of results revealed that iron showed weak binding with the metal coordination site of the mutant proteins due to alteration in electron transfer mechanism. The binding cavity of the mutant PZase has undergone major conformational changes as the volume of pocket increased due to bulky R-chains of mutated amino acids. These conformational changes lead to weak binding of the drug at binding cavity of PZase and reduce the drug activation mechanism leading to increased drug resistance in the bacterial strains.
Recurrence of chikungunya outbreak; an upcoming problem for Pakistan
(Future Virology, 2018) Muhammad S Afzal; Sarmad Zahoor; Mahvish Kabir; Haroon Ahmed; Sania Munir
InPakistan,theinitialoutbreakofchikungunyawasreportedinNovember–December2016inthecityofKarachi. Atotal1740peoplewerebroughttohospitalbetweenDecember2016andMarch2017 [1].Recurrenceofinfection was observed again with thousands of cases in April 2017. It is proposed that due to the upcoming rainy season and poor senatory system of the city, reemergence of the Aedes aegypti (A. aegypti) borne viral disease will be highly predictable. During the recent outbreak, the highest numbers of cases were reported from Malir followed by Ibrahim Hyderi, Kemari, Bin Qsim, Kemari and Lyari [2]. In April 2017, a large number of conﬁrmed and suspected cases were reported from the city. According to the Health Department of Sindh, from April 2017 to 5 May 2017, a total of 212 chikungunya cases were conﬁrmed by testing acute-phase samples for presence of viral RNA and convalescent-phase samples for the presence of antibodies. Out of these reported cases, the highest number of patients (131) arrived at Ibrahim Hyderi Hospital, followed by 81 infected patients from Malir and Kemari, whereas only nine were reported from Saudabad [3]. The situation is alarming, considering that 21,000 suspected patients were tested for chikungunya or given symptomatic treatment at hospitals in the city [4]. On 4 May 2017, the WHO shared its ﬁndings to the provincial GovernmentthatﬁveoutofsixcitydistrictsofKarachiweredisease-infested.Asaresult,itwashighlyrecommended totheGovernmenttotake‘radical’measurestosafeguardthecityfromtheincreasingincidenceofchikungunya [5].
Recent trends in molecular epidemiology of hepatitis c virus in mardan, kpk Pakistan
(Infection, Genetics and Evolution, 2018) Braira Wahid; Muhammad Waqar; Nouman Rasool; Zobaria Rehman; Jamaluddin Saeed; Muhammad Wasim; Muhammad Arif Khan; Amjad Ali; Shazia Rafique; Muhammad Idrees; Sajjad
To determine the genotypic distribution of HCV, frequency of risk factors involved in its transmission, and correlation of genotype with viral load in Mardan population which is the second largest city of Khyber Pakhtunkhwa (KPK), Pakistan. Blood samples of 1140 were collected from different regions of Mardan and major proportion of recruited patients were internally displaced people (IDPs), refugees, and slum dwellers. Complete patient’s history was analyzed to assess the possible risks involved in HCV transmission. Viral genotype was determined by PCR (polymerase chain reaction) whereas, HCV RNA was measured by qRT PCR. Data was analyzed using SPSS statistical software. Our results indicate 3a as the most abundant subtype in Mardan population followed by 3b, 2a, 2b, 4a, untypeable, mixed, 1a, and 1b. In contrast to previous findings, genotype 1 was the least prevalent genotype and the overall prevalence of HCV in Mardan population was significantly higher in females (n=687, 60.2%) than males (n=453, 39.7%). Significant difference between-genotypes and gender was observed in genotype 1 (p < 0.034) and genotype 3 (p < 0.004). The mean age was 44 (SD±9.51). The most frequently found mixed genotype was 3a+1b and mixed genotype was more prevalent in males. The proportion of middle-aged people (41-49 years) was higher whereas, older and younger people were least infected with HCV. This is the first study that showed substantial correlation of genotype 3 with low and intermediate viral load in Mardan population. Moreover, high and extremely high viral load was associated with other genotypes. Our findings showed that most of the patients who experienced high and extremely high viremia in their blood were males and belonged to Takhat Bhai and Mardaan regions. There were significant difference in the prevalence of HCV genotype 3a (p=0.001) and genotype 3b (p=0.005) in different regions of Mardan. Pre-treatment viral load is significantly high (p 0.001) in tehsil Mardan patients infected with HCV genotype 3 as compared to other genotypes. Unsafe medical prractices such as medical ACCEPTED MANUSCRIPT ACCEPTED MANUSCRIPT and dental surgeries, intravenous drug use, and blood transfusions were the main risk factors for HCV transmission in Mardan, KPK Pakistan. This study gives clear insights into the epidemiological status of HCV in Mardan population. Genotype 3 is correlated with low and intermediate viral load whereas high viral loads were revealed among patients infected with genotypes other than genotype 3. In the absence of better data and robust epidemiological information, this detailed analysis of HCV genotypes with special reference to risk factors, pretreatment viral load, gender, and age will provide the baseline data for development of optimal HCV eradication and preventive strategies.
Probing the pharmacological parameters, molecular docking and quantum computations of plant derived compounds exhibiting strong inhibitory potential against ns5 from zika virus
(Brazilian Archives of Biology and Technology, 2018) Nouman Rasool; Amir Jalal; Adnan Amjad; Waqar Hussain
Zika virus (ZIKV) is known for microcephaly and neurological disease in humans and the nonstructural proteins of ZIKV play a fundamental role in the viral replication. Among the seven nonstructural proteins, NS5 is the most conserved and largest protein. Two major functional domains of NS5 i.e. methyltransferase (MTase) and RNAdependent RNA polymerase (RdRp) are imperative for the virus life cycle and survival. The present study explicates the inhibitory action of phytochemicals from medicinal plants against NS5 from ZIKV, leading to the identification of potential inhibitors. The crystal structure of the protein is retrieved from RCSB protein data bank. A total of 2035 phytochemicals from 505 various medicinal plants are analysed for their pharmacological properties and pharmacokinetics. Compounds having effective drug-likeness are docked against the protein and further analysed using density functional theory approach. Among the 2035 phytochemicals, 13 are selected as potential inhibitors against MTase having high binding affinities and 17 compounds are selected for RdRp. HOMO and LUMO energies are calculated for the docked compounds within and outside binding pockets of MTase and RdRp, adapting the B3LYP hybrid exchange-correlation functional with def2-SV(P) basis set. Physicochemical properties such as ionization energy, electronic chemical potential, electronegativity, electron affinity, molecular softness, molecular hardness and electrophilicity index have also been analysed for selected phytochemicals. Based upon the results, it is concluded that the selected phytochemicals are highly competent to impede the replication of the virus by inhibiting the ZIKV-NS5.
Prevalence and treatment of untypable HCV variants in different districts of Punjab, Pakistan
(Viral immunology, 2018) Ayesha Zafar; Muhammad Imran; Sarmad Zahoor; Zaheer Hussain Shah; Muhammad Ali; Muhammad Sohail Afzal
In Pakistan, around 11 million people are infected with, at least, six circulating genotypes and subtypes of hepatitis C virus (HCV). The viral burden is still on rise. HCV genotype determination is necessary to devise appropriate antiviral therapy. Previous reports highlight the prevalence circulating untypable (in diagnostic perspectives) HCV subtype in local Pakistani patients. Present study was designed to investigate the epidemiological distribution of genotypes in different districts of Punjab, Pakistan and focuses on prevalence of diagnostically untypable subtype and its possible antiviral therapy. A total of 8,353 HCV patients were included through 2011 to 2016 for determination of HCV prevalent genotypes in the local community. HCV genotyping was carried out using Ohno et al. method, and ﬁve cases of diagnostically untypable patients were treated with interferon-based antiviral regimen to ﬁnd the possible treatment strategy. Of the 8,353 patients, the genotype 3a (n=6,650, 79.6%) was most signiﬁcantly prevalent throughout the study period followed by undetermined genotype that is, untypable (n=1,377, 16.5%). The presence of untypable variants suggested that there are some novel or quasi species prevailing among HCV patients in local community. Five HCV patients infected with untypable genotype had been treated effectively with interferon alpha plus ribavirin therapy for 24 weeks at standard doses and achieved sustained virological response. This study highlighted an important aspect of HCV treatment for local Pakistani HCV patients. Untypable HCV variants could be treated with interferon-based antiviral regimens such as 3a genotype. The study raises the need of characterization of diagnostically untypable HCV variant. On the basis of these results, it can be proposed that until the availability of pangenotypic direct-acting antiviral for HCV treatment in Pakistan, interferon-based antiviral regimens will be of choice for majority of patients infected with 3a or untypable genotypes.
Plasma lipid abnormalities in Pakistani population: trends, associated factors, and clinical implications
(Brazilian Journal of Medical and Biological Research, 2018) M. Zaid; S. Hasnain
Previous studies have reported increased prevalence of coronary heart disease (CHD) in Indians and South Asian settlers in North America. This increased burden of CHD among South Asians is mainly caused by dyslipidemia. To the best of our knowledge, none of the previous works has studied the patterns and prevalence of dyslipidemia in the Pakistani population. The present work aimed to study the plasma lipid trends and abnormalities in a population-based sample of urban and rural Pakistanis. The study included 238 participants (108 males,130 females). Plasma lipid proﬁles of the participants were determined using standard protocols. We observed that 63% of the study population displayed irregularities in at least one major lipid-fraction including total cholesterol (TC), low-density lipoprotein cholesterol (LDL-C), high-density lipoprotein cholesterol (HDL-C), or triglycerides (TG). The most common form of isolated-dyslipidemia was low HDL-C (17.3%) followed by high TG (11.2%). Several overlaps between high TC, LDL-C, TG and low HDL-C were also noted. Gender, urbanization, and occupational class were all observed to have an impact on lipid proﬁles. Brieﬂy, male, urban, and blue-collar participants displayed higher prevalence of dyslipidemia compared to female, rural, and white-collar participants, respectively. In comparison to normal subjects, dyslipidemic subjects displayed signiﬁcantly higher values for different anthropometric variables including body mass index (BMI), body fat percentage, and waist circumference. The present work provides a comprehensive estimation of the prevalence of dyslipidemia and CHD risk in the Pakistani population. This information will be helpful for better healthcare planning and resource allocation in Pakistan.
Knowledge, attitudes and practices related to cystic echinococcosis endemicity in Pakistan
(Infectious diseases of poverty, 2018) Aisha Khan; Haroon Ahmed; Simsek, Sami; Kashf Naz; Muhammad Sohail Afzal; Waseem Haider; Sheikh Saeed Ahmad; Sumaira Farrakh; Weiping, Wu; Yayi, Guan
Background: Cystic echinococcosis (CE) is a human and animal health problem in many endemic areas worldwide. It is considered a neglected zoonotic disease caused by the larval form (hydatid cyst) of Echinococcus spp. tapeworm. There are limited studies on echinococcosis in Pakistan. Methods: A cross-sectional survey was conducted to find out recent knowledge, attitudes and practices on the occurrence of cystic echinococcosis in butchers and dog owners in both urban and rural areas of Rawalpindi/ Islamabad regions, Pakistan. The quantitative data was collected in the form of questionnaires to investigate the knowledge and awareness of CE among community members and their routine practices that were behind the factors involved in hydatid cyst infection. The practices and infrastructure of abattoirs/butcher shops and their role in transmission of cystic echinococcosis were also evaluated in the present study. Results: The participants involved in the study were dog owners and people who kept animals. A total of 400 people were interviewed and 289 questionnaires were received. The results showed that only 4.1% of people have heard about the disease, and 58.1% were closely associated with dogs. Sixty-three percent of dogs in study area were consuming uncooked organs (e.g. liver, lung, etc.) of slaughtered animals, while 100% of dogs at butcher shops were consuming uncooked organs. Home slaughtering was common in 20.06%. Among butchers, 32.3% had heard about zoonoses and 7.61% knew about CE. The statistical analysis showed that there was highly significant difference (P < 0.05) among most of the practices that were associated with the prevalence of CE. Conclusions: It was concluded from the present study that, the knowledge and awareness of CE among people of Rawalpindi/Islamabad were low. Because of dogs and poor knowledge of CE among community members and butchers, the transmission of echinococcosis is facilitated. Therefore, there is urgent need to strengthen awareness and health education among people, as well as proper practices related to the CE not only in the study area, but also in other areas of Pakistan.
Isolation, characterization and efficacy of phage mj2 against biofilm forming multi-drug resistant enterobacter cloacae
(Folia microbiologica, 2018) Mohsin Jamal; Saadia Andleeb; Fazal Jalil; Muhammad Imran; Muhammad Asif Nawaz; Tahir Hussain; Muhammad Ali; Sadeeq ur Rahman; Rajanna Das, Chythanya
Biofilm is involved in a variety of infections, playing a critical role in the chronicity of infections. Enterobacter cloacae is a biofilm-formingandmulti-drug-resistant(MDR)nosocomialpathogenleadingtosignificantmorbidityandmortality.Thisstudy aimed at isolation of a bacteriophage against MDR clinical strain of E. cloacae and its efficacy against bacterial planktonic cells andbiofilm.AbacteriophageMJ2wassuccessfullyisolatedfromwastewaterandwascharacterized.Thephageexhibitedawide range of thermal and pH stability and demonstrated considerable adsorption to host bacteria in the presence of CaCl2 or MgCl2. Transmission electron microscopy (TEM) showed MJ2 head as approximately 62 and 54 nm width and length, respectively. It had a short non-contractile tail and was characterized as a member of the family Podoviridae [order Caudovirales]. The phage MJ2wasfoundtopossess11structuralproteins(12–150kDa)andadouble-strandedDNA genomewith anapproximate sizeof 40kb.Thelog-phasegrowthofE.cloacaebothinbiofilmandsuspensionwassignificantlyreducedbythephage.TheE.cloacae biofilm was formed under different conditions to evaluate the efficacy of MJ2 phage. Variable reduction pattern of E. cloacae biofilmwasobservedwhiletreatingitfor4hwithMJ2,i.e.,biofilmunderstaticconditions.Therenewedmediawithintervalsof 24, 72, and 120 h showed biomass decline of 2.8-, 3-, and 3.5-log, respectively. Whereas, the bacterial biofilm formed with dynamic conditions with refreshing media after 24, 72, and 120 h demonstrated decline in growth at 2.5-, 2.6-, and 3.3-log, respectively. It was, therefore, concluded that phage MJ2 possessed considerable inhibitory effects on MDR E. cloacae both in planktonic and biofilm forms.
HIV outbreak in Pakistan
(LANCET INFECTIOUS DISEASES, 2018) Muhammad Zaid; Muhammad Sohail Afzal
HCV treatment with sofosbuvir in Pakistan; current scenario and future perspective
(ournal of Gastroenterology and Hepatology Research, 2018) Ayesha Khaliq; Imtiaz Ahmad; Muhammad Sohail Afzal
Hepatitis C Virus (HCV) is a global problem with around 1.75 million new infections yearly. With approximate 70% chronicity rate about 399,000 people die each year from hepatitis C. Pakistan is endemic for this infection with 5-8% prevalence in general population. There are several HCV genotypes and antiviral therapies are genotype dependent. In Pakistan genotype 3a is dominant followed by diagnostically untypable HCV variants. Previously interferon based antiviral regimens were the only choice for HCV treatment in Pakistan. Recently sofosbuvir is introduced in Pakistan on heavily discount. Although sofosbuvir showed very good sustained virological response (SVR) globally but due to different ethnicity and genetic makeup, it is important to analyse the drug efficacy in Pakistan. Available limited data showed that overall SVR/rapid virological response (RVR) is very good. The current data is very limited and it is highly needed to have studies reporting the sofosbuvir treatment response from different ethnic groups from the whole country.
Forensic science in Pakistan; present and future
(Egyptian Journal of Forensic Sciences, 2018) Mahmood; Rana Muhammad Mateen; Asma Tariq; Nouman Rasool
Bacteriophages: an overview of the control strategies against multiple bacterial infections in different fields
(Journal of basic microbiology, 2018) Mohsin Jamal; Sayed M. A. U. S. Bukhari; Saadia Andleeb; Muhammad Ali; Sana Raza; Muhammad A. Nawaz; Tahir Hussain; Sadeeq u. Rahman; Syed S. A. Shah
Bacteriophages (phages/viruses) need host bacteria to replicate and propagate. Primarily,abacteriophagecontainsahead/capsidtoencapsidatethegeneticmaterial. Somephagescontaintails.Phagesencodeendolysinstohydrolyzebacterialcellwall. The two main classes of phages are lytic or virulent and lysogenic or temperate. In comparison with antibiotics, to deal with bacterial infections, phage therapy is thought to be more effective. In 1921, the use of phages against bacterial infections was first demonstrated. Later on, in humans, phage therapy was used to treat skin infections caused by Pseudomonas species. Furthermore, phages were successfully employed against infections in animals – calves, lambs, and pigs infected with Escherichiacoli.Inagriculture,forinstance,phageshavesuccessfullybeenusede.g., Appleblossominfection,causedbyErwiniaamylovora,waseffectivelycateredwith the use of bacteriophages. Bacteriophages were also used to control E. coli, Salmonella, Listeria, and Campylobacter contamination in food. Comparatively, phage display is a recently discovered technology, whereby, bacteriophages play a significant role. This review is an effort to collect almost recent and relevant information regarding applications and complications associated with the use of bacteriophages.
Association of ctla-4 polymorphisms and autoimmune type-1 diabetes mellitus susceptibility in Pakistani population
(Turkish Journal of Biochemistry, 2018) Muhammad Sohail Afzal; Muhammad Yousaf Khan; Salman Akbar Malik; Rumesha Riaz; Muhammad Ali
A retrospective analysis on the cystic echinococcosis cases occurred in northeastern Punjab province, Pakistan
(Korean J Parasitol, 2018) Aisha Khan; Sarmad Zahoor; Haroon Ahmed; Uzma Malik; Rabia Amin Butt; Muhammad Sultanul Muzam; Gunyakti Kilinc, Seyma; Noorulain Noor; Saroosh Zahoor; Muhammad Sohail Afzal; Hamza Mansur; Shumaila Irum; Simsek, Sami
A retrospective study was performed to report the case occurrence of cystic echinococcosis (CE) in three hospitals of north-eastern region in Punjab Province, Pakistan. We reviewed retrospectively the clinical records of patients in 4 hospitals which were diagnosed with CE during 2012-2017. A total of 198 cases, 82 (41.4%) male and 116 (58.6%) females were detected as CE. The most Highest incidence was revealed in.... 21-30 years-old group (24.2%) followed by 41-50 (22.7%), 31-40 (16.2%), 11-20 (13.6%), 51-60 (8.1%), below 10 (5.5%), over 71 (5.1%) and 61-70 year-old group (4.5%). CE was detected in various organs of infected individuals. However, most of CE cases were detected in the liver (47.4%) and lung (18.6%). The present study indicated that CE is more or less prevalent in surveyed areas and one of the most important public health problems in Punjab Province, Pakistan.
A computational structural analysis of functional attributes of hypodermin a and b proteins: a way forward for vaccine development
(Pak. J. Pharm. Sci, 2018) Irum Arif; Abdul Rauf Siddiqi; Haroon Ahmed; Inam Afzal; Muhammad Umer; Arooma Maryam; Rana Rehan Khalid; Saira Asif; Muhammad Sohail Afzal; Shabnum Shaheen; Sadaf Abdul Rauf; Ozyalin, Ozge; Simsek, Sami
Hypodermosis is a parasitic disease of cattle. The pathogenicity of the disease is attributed to Hypodermin proteins (Hypodermin A, Hypodermin B and Hypodermin C). Studies suggest that Hypodermin proteins may be defined as Serine proteases and collagenases. The structure of both proteases Hypodermin A and Hypodermin B were modeled using the Swiss-model server followed by its validation using Procheck, Errat and Verify-3D. Afterwards, both Hypodermin A and Hypodermin B were docked against collagen in order to study its interaction with respective Hypodermin proteins. The structure of both Hypodermin A and Hypodermin B showed more bent towards hydrophobic nature as more beta sheets were present in them. Both structures were also superimposed to check out similarities and differences present between them. Serine, Aspartic acid, Histidine, Glutamic acid and Lysine are found as interacting residues that are involved in hydrogen bonding with collagen. The interactions are found in the active domain region of Hypodermin proteins. The interacting residues were present in the active region of the hypodermin proteins thus validating the docking studies. This study may help in the drug development against hypodermosis with least side effects.

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