In Silico Pharmacology

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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
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
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
In silico bioprospecting of receptors for Doderlin: an antimicrobial peptide isolated from Lactobacillus acidophilus
In Silico Pharmacology - Tập 11 - Trang 1-11 - 2023
Elias Jorge Muniz Seif, Marcelo Yudi Icimoto, Pedro Ismael da Silva Junior
The emergence of resistant bacteria strains against traditional antibiotics and treatments increases each year. Doderlin is a cationic and amphiphilic peptide active against gram-positive, negative and yeast stains. The aim of the present work was prospect potentials receptors associated of antimicrobial activity of Doderlin using in silico bioinformatics tools. To search for potential targets of ...... hiện toàn bộ
A molecular docking study of phytochemical estrogen mimics from dietary herbal supplements
In Silico Pharmacology - Tập 3 - Trang 1-63 - 2015
Chelsea N Powers, William N Setzer
The purpose of this study is to use a molecular docking approach to identify potential estrogen mimics or anti-estrogens in phytochemicals found in popular dietary herbal supplements. In this study, 568 phytochemicals found in 17 of the most popular herbal supplements sold in the United States were built and docked with two isoforms of the estrogen receptor, ERα and ERβ (a total of 27 different pr...... hiện toàn bộ
Characterisation of a novel crustin isoform from mud crab, Scylla serrata (Forsskål, 1775) and its functional analysis in silico
In Silico Pharmacology - - 2022
S. Neelima, M. V. Anju, V. V. Anooja, P. P. Athira, K. Archana, S. Muhammed Musthafa, Rosamma Philip
A 336-base pair (bp) sized mRNA sequence encoding 111 amino acid size crustin isoform (MC-crustin) was obtained from the gill sample of the green mud crab, Scylla serrata. MC-crustin possessed an N-terminal signal peptide region comprising of 21 amino acid residues, followed by a 90 amino acid mature peptide region having a molecular weight of 10.164 kDa, charge + 4.25 and theoretical pI of 8.27. ...... hiện toàn bộ
RND pump inhibition: in-silico and in-vitro study by Eugenol on clinical strain of E. coli and P. aeruginosa
In Silico Pharmacology - Tập 11 - Trang 1-9 - 2023
Elham Etesami Ashtiani, Zohreh Gholizadeh Siahmazgi, Mirsasan Mirpour, Bahram Mohammad Soltani
Multidrug-resistant (MDR) gram-negative bacteria pose significant challenges to the public health. Various factors are involved in the development and spread of MDR strains, including the overuse and misuse of antibiotics, the lack of new antibiotics being developed, and etc. Efflux pump is one of the most important factors in the emergence of antibiotic resistance in bacteria. Aiming at the intro...... hiện toàn bộ
Molecular docking studies on InhA, MabA and PanK enzymes from Mycobacterium tuberculosis of ellagic acid derivatives from Ludwigia adscendens and Trewia nudiflora
In Silico Pharmacology - Tập 3 - Trang 1-7 - 2015
Jamil A. Shilpi, Mohammad Tuhin Ali, Sanjib Saha, Shihab Hasan, Alexander I. Gray, Véronique Seidel
There is an urgent need to discover and develop new drugs to combat Mycobacterium tuberculosis, the causative agent of tuberculosis (TB) in humans. In recent years, there has been a renewed interest in the discovery of new anti-TB agents from natural sources. In the present investigation, molecular docking studies were carried out on two ellagic acid derivatives, namely pteleoellagic acid (1) isol...... hiện toàn bộ
Computational insight to putative anti-acetylcholinesterase activity of Commiphora myrrha (Nees), Engler, Burseraceae: a lessen of archaeopharmacology from Mesopotamian Medicine I
In Silico Pharmacology - Tập 7 Số 1
Baydaa Abed Hussein, Isaac Karimi, Namdar Yousofvand
Pharmacophore based virtual screening of cholinesterase inhibitors: search of new potential drug candidates as antialzheimer agents
In Silico Pharmacology - Tập 10 - Trang 1-14 - 2022
Nisha Lakra, Balaji Wamanrao Matore, Purusottam Banjare, Rekha Singh, Jagadish Singh, Partha Pratim Roy
Alzheimer’s disease (AD) is a distinctive medical condition characterized by loss of memory, orientation, and cognitive impairments, which is an exceptionally universal form of neurodegenerative disease. The statistical data suggested that it is the 3rd major cause of death in older persons. Butyrylcholinesterase (BChE) and acetylcholinesterase (AChE) inhibitors play a vital role in the treatment ...... hiện toàn bộ
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