In Silico Pharmacology

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Identification of potential drug targets and inhibitor of the pathogenic bacteria Shigella flexneri 2a through the subtractive genomic approach

Arafat Rahman Oany, Mamun Mia, Tahmina Pervin, Md. Nazmul Hasan, more

In Silico Pharmacology > 2018 > 6 > 1 > 1-16

Shigella flexneri 2a is one of the most pathogenic bacteria among the Shigella spp., which is responsible for dysentery and causes masses of deaths throughout the world per year. A proper identification of the potential drug targets and inhibitors is crucial for the treatment of the shigellosis due to their emerging multidrug resistance (MDR) patterns. In this study, a systematic subtractive approach...

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Design of novel amyloid β aggregation inhibitors using QSAR, pharmacophore modeling, molecular docking and ADME prediction

Lilly Aswathy, Radhakrishnan S. Jisha, Vijay H. Masand, Jayant M. Gajbhiye, more

In Silico Pharmacology > 2018 > 6 > 1 > 1-19

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...

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Frangulosid as a novel hepatitis B virus DNA polymerase inhibitor: a virtual screening study

Mokhtar Nosrati, Zahra Shakeran, Zainab Shakeran

In Silico Pharmacology > 2018 > 6 > 1 > 1-9

Hepatitis B virus (HBV) infects more than 400 million humans Worldwide. Currently, development of new anti-HBV agents is focused on inhibiting of HBV DNA polymerase activity. The natural components of medicinal plant have a broad spectrum of biological activities with therapeutic properties which can be exploited in various steps of drug discovery. Currently, in silico analyses have been introduced...

article

Taxifolin as dual inhibitor of Mtb DNA gyrase and isoleucyl-tRNA synthetase: in silico molecular docking, dynamics simulation and in vitro assays

Charles Kozhikkadan Davis, K. Nasla, A. K. Anjana, G. K. Rajanikant

In Silico Pharmacology > 2018 > 6 > 1 > 1-11

DNA gyrase and aminoacyl-tRNA synthetases are two essential bacterial enzymes involved in DNA replication, transcription and translation. Flavonoids are plant secondary metabolites with variable phenolic structures. In this study, eight flavonoids structurally similar to quercetin were selected and their ADMET properties were evaluated. Molecular docking and free energy calculations were carried out...

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Sulfonamide derivatives as Mycobacterium tuberculosis inhibitors: in silico approach

Sayantan Pradhan, Chittaranjan Sinha

In Silico Pharmacology > 2018 > 6 > 1 > 1-17

Both DHPS (dihydropteroate synthase) and DHFR (dihydrofolate reductase) play important physiological roles in the survivability of Mycobacterium tuberculosis (MTB). Sulfonamides are the potent drugs to monitor growth and proliferation of MTBs by inhibiting the activity of DHPS and DHFR which could explain the mechanism of action of these molecules. In this work, 102 heterocyclic sulfonamides (HSF)...

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In silico quest of selective naphthyl-based CREBBP bromodomain inhibitor

Raju Dash, Sarmistha Mitra, Md. Arifuzzaman, S. M. Zahid Hosen

In Silico Pharmacology > 2018 > 6 > 1 > 1-10

The reader proteins like bromodomains have recently gained increased attentions in the area of epigenetic drug discovery, as they are the potent regulators in gene transcription process. Among the other bromodomains, cAMP response element-binding protein (CREB) binding protein or CREBBP bomodomain involved in various cancer progressions and therefore, efforts to develop specific inhibitors of CREBBP...

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Molecular docking and dynamics of Nickel-Schiff base complexes for inhibiting β-lactamase of Mycobacterium tuberculosis

Md. Junaid, Md. Jahangir Alam, Md. Kamal Hossain, Mohammad A. Halim, more

In Silico Pharmacology > 2018 > 6 > 1 > 1-11

In recent years, multidrug-resistance has become a primary concern in the treatment and management of tuberculosis, an infectious disease caused by Mycobacterium tuberculosis. In this context, searching new anti-tuberculosis agents particularly targeting the β-lactamase (BlaC) is reported to be promising as this enzyme is one of the key player in the development of multidrug resistance. This study...

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Molecular modeling of inhibitors against fructose bisphosphate aldolase from Candida albicans

Andréia Lima Amorim, Alan Vitor Morais Lima, Ana Carolina de Almeida do Rosário, Érica Tailana dos Santos Souza, more

In Silico Pharmacology > 2018 > 6 > 1 > 1-8

Candida albicans is an opportunistic pathogen that causes from vulvovaginal and oropharyngeal candidiasis to systemic infections. The enzyme 1,6-fructose bisphosphate aldolase class II (FBA II), is a macromolecule existing only in lower organisms, being essential for the survival of the pathogen due to its function of maintaining the glycolysis process. The aim of this paper was to evaluate the inhibitors...

article

Computer aided drug design based on 3D-QSAR and molecular docking studies of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives as PIM2 inhibitors: a proposal to chemists

Adnane Aouidate, Adib Ghaleb, Mounir Ghamali, Samir Chtita, more

In Silico Pharmacology > 2018 > 6 > 1 > 1-14

PIM2 kinase plays a crucial role in the cell cycle events including survival, proliferation, and differentiation in normal and neoplastic neuronal cells. Thus, it is regarded as an essential target for cancer pharmaceutical. Design of novel 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives with enhanced PIM2 inhibitory activity. A series of twenty-five PIM2 inhibitors reported in the literature...

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Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease

Vijayakumar Subramaniyan, Sathiya Mathiyalagan, Arulmozhi Praveenkumar, Prabhu Srinivasan, more

In Silico Pharmacology > 2018 > 6 > 1 > 1-11

Gaucher disease is one of the common lysosomal storage diseases widespread all over the world. It is divided into three types such as type 1 (non-neuropathic), type 2 (acute infantile neuropathic) and type 3 (chronic neuropathic). This is caused by the deficiency of glucocerebrosidases from the midpoint nervous system. Recent years, computational tools are very important and play a vital role in identifying...

article

lncRNA-based study of epigenetic regulations in diabetic peripheral neuropathy

Muhamad Fachrul, Didik H. Utomo, Arli A. Parikesit

In Silico Pharmacology > 2018 > 6 > 1 > 1-5

Diabetes remains one of the most prevalent non-communicable diseases in the world, affecting over 400 million of people worldwide, causing serious complications leading to amputations and even death. Over the years, researchers have found that, in addition to genomic mutations, epigenetic mechanisms also play a role in the development of diabetes-specifically type-2 diabetes. Long noncoding RNAs (lncRNAs)...

article

High throughput screening against pantothenate synthetase identifies amide inhibitors against Mycobacterium tuberculosis and Staphylococcus aureus

Sayantan Pradhan, Chittaranjan Sinha

In Silico Pharmacology > 2018 > 6 > 1 > 1-24

Pantothenate is a crucial enzyme for the synthesis of coenzyme A and acyl carrier protein in Mycobacterium tuberculosis and Staphylococcus aureus. It is indispensable for the growth and survival of these bacteria. Amides analogs are designed and have been used as inhibitors of pantothenate synthetase. Molecular docking approach has been used to design and predict the drug activity of molecule to the...

INFONA - science communication portal

In Silico Pharmacology

Identification of potential drug targets and inhibitor of the pathogenic bacteria Shigella flexneri 2a through the subtractive genomic approach

Design of novel amyloid β aggregation inhibitors using QSAR, pharmacophore modeling, molecular docking and ADME prediction

Frangulosid as a novel hepatitis B virus DNA polymerase inhibitor: a virtual screening study

Taxifolin as dual inhibitor of Mtb DNA gyrase and isoleucyl-tRNA synthetase: in silico molecular docking, dynamics simulation and in vitro assays

Sulfonamide derivatives as Mycobacterium tuberculosis inhibitors: in silico approach

In silico quest of selective naphthyl-based CREBBP bromodomain inhibitor

Molecular docking and dynamics of Nickel-Schiff base complexes for inhibiting β-lactamase of Mycobacterium tuberculosis

Molecular modeling of inhibitors against fructose bisphosphate aldolase from Candida albicans

Computer aided drug design based on 3D-QSAR and molecular docking studies of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives as PIM2 inhibitors: a proposal to chemists

Molecular docking and ADME properties of bioactive molecules against human acid-beta-glucosidase enzyme, cause of Gaucher’s disease

lncRNA-based study of epigenetic regulations in diabetic peripheral neuropathy

High throughput screening against pantothenate synthetase identifies amide inhibitors against Mycobacterium tuberculosis and Staphylococcus aureus

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