In Silico Pharmacology

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Discovery of potential epidermal growth factor receptor inhibitors from black pepper for the treatment of lung cancer: an in-silico approach
In Silico Pharmacology -
Olusola Olalekan Elekofehinti, Ifeoluwa Rachael Adetoyi, Hannah Oluwaseun Popoola, Folasade Oluwatobiloba Ayodeji, Foluso Adeola Taiwo, Moses Orimoloye Akinjiyan, Omowunmi Funmilayo Koledoye, Opeyemi Iwaloye, Abayomi Emmanuel Adegboyega
Design of novel amyloid β aggregation inhibitors using QSAR, pharmacophore modeling, molecular docking and ADME prediction
In Silico Pharmacology - Tập 6 - Trang 1-19 - 2018
Lilly Aswathy, Radhakrishnan S. Jisha, Vijay H. Masand, Jayant M. Gajbhiye, Indira G. Shibi
The inhibition of abnormal amyloid β (Aβ) aggregation has been regarded as a good target to control Alzheimer’s disease. The present study adopted 2D-QSAR, HQSAR and 3D QSAR (CoMFA & CoMSIA) modeling approaches to identify the structural and physicochemical requirements for the potential Aβ aggregation inhibition. A structure-based molecular docking technique is utilized to approve the features th... hiện toàn bộ
Drug repurposing by in silico prediction of cyclizine derivatives as antihyperlipemic agents
In Silico Pharmacology - Tập 11 - Trang 1-10 - 2023
M. S. Afanamol, A. Deepika Dinesh, K. Shifa Ali, Ajeesh Vengamthodi, Arun Rasheed
Cardiovascular diseases are the primary factor for increased mortality rates around the world. Atherosclerosis brought on by high serum cholesterol can result in coronary heart disease (CHD). The risk of CHD is markedly reduced by lowering serum cholesterol levels. Scientists across the world are inventing new treatment regimens for lowering blood lipid levels. In this work, we repurposed the alre... hiện toàn bộ
Computational modeling to predict the functions and impact of drug transporters
In Silico Pharmacology - Tập 3 - Trang 1-8 - 2015
Pär Matsson, Christel A S Bergström
Transport proteins are important mediators of cellular drug influx and efflux and play crucial roles in drug distribution, disposition and clearance. Drug-drug interactions have increasingly been found to occur at the transporter level and, hence, computational tools for studying drug-transporter interactions have gained in interest. In this short review, we present the most important transport pr... hiện toàn bộ
Designing a conserved peptide-based subunit vaccine against SARS-CoV-2 using immunoinformatics approach
In Silico Pharmacology - Tập 9 - Trang 1-21 - 2021
Elijah Kolawole Oladipo, Ayodeji Folorunsho Ajayi, Olugbenga Samson Onile, Olumuyiwa Elijah Ariyo, Esther Moradeyo Jimah, Louis Odinakaose Ezediuno, Oluwadunsin Iyanuoluwa Adebayo, Emmanuel Tayo Adebayo, Aduragbemi Noah Odeyemi, Marvellous Oluwaseun Oyeleke, Moyosoluwa Precious Oyewole, Ayomide Samuel Oguntomi, Olawumi Elizabeth Akindiya, Victoria Oyetayo Aremu, Dorcas Olubunmi Aboderin, Julius Kola Oloke
The widespread of coronavirus (COVID-19) is a new global health crisis that poses a threat to the world. The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) originated in bats and was discovered first in Wuhan, Hubei province, China in December 2019. Immunoinformatics and bioinformatics tools were employed for the construction of a multi-epitope subunit vaccine to prevent the diseases... hiện toàn bộ
Khám phá các dẫn xuất oxadiazolo pyridine mới như là những chất ức chế ghrelin O-acyltransferase mạnh mẽ bằng cách sử dụng các kỹ thuật mô hình hóa phân tử Dịch bởi AI
In Silico Pharmacology - Tập 11 - Trang 1-17 - 2023
Kaushik Sarkar, Bipasha Das, Rajesh Kumar Das
Diabesity là một vấn đề sức khỏe toàn cầu nghiêm trọng, và ghrelin O-acyltransferase (GOAT) đóng vai trò là một mục tiêu quan trọng trong việc phát triển các chất ức chế mới cho căn bệnh này. Công trình hiện tại làm nổi bật một nghiên cứu QSAR chi tiết sử dụng phần mềm QSARINS, cung cấp một phương trình mô hình xuất sắc sử dụng các mô tả đặc trưng. Ở đây, phương trình mô hình tốt nhất được phát tr... hiện toàn bộ
#Diabesity #Ghrelin O-acyltransferase #QSAR #Mô hình hóa phân tử #Độc tính ADME #Glioma
Using mathematical modeling to estimate time-independent cancer chemotherapy efficacy parameters
In Silico Pharmacology - Tập 10 Số 1
Christine Pho, Madison Frieler, Giridhar R. Akkaraju, Anton V. Naumov, Hana M. Dobrovolny
Computational insight into the protective mechanism of Allium iranicum Wendelbo. Alliaceae in a mouse model of Staphylococcosis: focus on dietary phytocannabinoid trans-caryophyllene
In Silico Pharmacology - Tập 9 - Trang 1-9 - 2021
Layth Jasim Mohammed, Khosrow Chehri, Isaac Karimi, Nasser Karimi
This study was aimed to investigate the prophylactic effects of hydro-alcoholic extract derived from bulbs of Allium iranicum Wendelbo. (Alliaceae; AI) on mouse model of Staphylococcosis, and to decipher which phytochemicals of AI may involve in its anti-staphylococcal property. Male mice were allocated into four groups, i.e. normal control (NC) and three other groups received AI at 0.192, 0.384 a... hiện toàn bộ
Molecular docking analysis of curcumin analogues against kinase domain of ALK5
In Silico Pharmacology - Tập 5 - Trang 1-9 - 2017
Shivananda Kandagalla, B. S. Sharath, Basavapattana Rudresh Bharath, Umme hani, Hanumanthappa Manjunatha
During metastasis, cancer cells transcend from primary site to normal cells area upon attaining epithelial to mesenchymal transition (EMT) causing malignant cancer disease. Increased expression of TGF-β and its receptor ALK5 is an important hallmark of malignant cancer. In the present study, efficacy of curcumin and its analogues as inhibitors of ALK5 (TGFβR-I) receptor was evaluated using in sili... hiện toàn bộ
Development of conserved multi-epitopes based hybrid vaccine against SARS-CoV-2 variants: an immunoinformatic approach
In Silico Pharmacology - Tập 11 - Trang 1-20 - 2023
Allah Rakha Yaseen, Muhammad Suleman, Abdul Salam Qadri, Ali Asghar, Iram Arshad, Daulat Munaza Khan
The world has faced unprecedented disruptions like global quarantine and the COVID-19 pandemic due to SARS-CoV-2. To combat these unsettling situations, several effective vaccines have been developed and are currently being used. However, the emergence of new variants due to the high mutation rate of SARS-CoV-2 challenges the efficacy of existing vaccines and has highlighted the need for novel vac... hiện toàn bộ
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