The release and retrieval of a CubeSat from a big spacecraft is useful for the external inspection and monitoring of the big spacecraft. However, docking maneuvers during the retrieval are challenging since safety constraints and high performance mus...
In this paper, the transportation problem of cross-docking network is taken into account. Cross-docking centers differ from distribution centers or warehouses in that the loads are transported from origins to destinations through cross-docking center...
This study proposed an event-triggered quantized model predictive control (ETQMPC) method for the dynamic docking of unmanned underwater vehicles (UUVs) and human-occupied vehicles (HOVs). The proposed strategy employed a non-periodic control approac...
A control system for driving an Autonomous Underwater Vehicle (AUV) performing docking operations in presence of tidal current disturbances is proposed. The nonlinear model of the vehicle has been modelled in a Linear Parameter-Varying (LPV) form. Th...
Reliable collision-risk warning during low-speed ship docking requires accurate and efficient hydrodynamic prediction. This study develops a physics-SVR (support vector regression) framework combining a three-degree-of-freedom maneuvering model with...
GPR6 is an orphan G protein-coupled receptor that has been associated with the cannabinoid family because of its recognition of a sub-set of cannabinoid ligands. The high abundance of GPR6 in the central nervous system, along with high constitutive a...
Underwater optical docking is essential for enabling autonomous underwater vehicles (AUVs) to maintain long-duration operations through standardized energy replenishment and data exchange. However, existing optical docking guidance still faces challe...
RhlR plays a key role in the quorum sensing of Pseudomonas aeruginosa. The current structure–activity relationship (SAR) studies of RhlR inhibitors mainly focus on elucidating the functional groups. Based on a systematic review of previous rese...
Background/Objectives: Colorectal cancer (CRC) remains a leading cause of cancer-related mortality, necessitating the development of effective preventive strategies. Fenugreek (Trigonella foenum-graecum) possesses well-documented pharmacological prop...
The human serotonin transporter (hSERT), embedded in the presynaptic membrane, is responsible for the reuptake of serotonin from the synaptic cleft, thus terminating neurotransmission. The structure of the SERT has not yet been resolved by experiment...
One of the major challenges in the computational prediction of protein–peptide complexes is the scoring of predicted models. Usually, it is very difficult to find the most accurate solutions out of the vast number of sometimes very different and pote...
Most of the current docking procedures are focused on fine conformational adjustments of assembled complexes and fail to reproduce large-scale protein motion. In this paper, we test a new modeling approach developed to address this problem. CABS-dock...
In a previous work, we in silico annotated protein sequences of Citrus genus plants as putative tryptophan decarboxylase (pTDC). Here, we investigated the structural properties of Citrus pTDCs by using the TDC sequence of Catharanthus roseus as an ex...
In view of the increasing interest both in inhibitors of protein-protein interactions and in protein drugs themselves, analysis of the three-dimensional structure of protein-protein complexes is assuming greater relevance in drug design. In the many...
Meta-aircraft, in High-Altitude, Long-Endurance (HALE) unmanned aerial vehicle (UAV) applications, utilize a strategy of formation flying in the stratosphere and aerial docking in the troposphere to enhance flight range and gust resistance. This pape...
This paper studies a cooperative modeling framework to reduce the complexity in deriving the governing dynamical equations of complex systems composed of multiple bodies such as biped robots and unmanned aerial and ground vehicles. The approach also...
The ABCB1 transporter also known as P-glycoprotein (P-gp) is a transmembrane protein belonging to the ATP binding cassette super-family of transporters; it is a xenobiotic efflux pump that limits intracellular drug accumulation by pumping the compoun...
13 September 2019
To improve the biodegradation efficiency of fluoroquinolone antibiotics during sewage treatment, fluoroquinolone aerobic, anaerobic and facultative degrading enzymes for fluoroquinolone degradation were modified by molecular docking and homology mode...
The high demand for liquefied natural gas (LNG) requires more LNG carriers (LNGCs) to be in operation. During transportation, there is a high risk due to the required extremely low temperatures and the explosive nature of LNG cargo. Moreover, when th...
The accurate prediction of the collision force magnitude resulting from ship berthing on docks is crucial for the rationality and safety of dock structural design. This paper presents a novel framework for the calculation of berthing collision force...
Protein-protein docking reveals the process and product in protein interactions. Typically, a protein docking works with a docking model sampling, and then an evaluation method is used to rank the near-native models out from a large pool of generated...
Dipeptidyl peptidase-IV (DPP-IV) rapidly breaks down the incretin hormones glucagon-like peptide-1 (GLP-1) and glucose-dependent insulinotropic peptide (GIP). Thus, the use of DPP-IV inhibitors to retard the degradation of endogenous GLP-1 is a possi...
Direct oral anticoagulants are an important and relatively new class of synthetic anticoagulant drugs commonly used for the pharmacotherapy of thromboembolic disorders. However, they still have some limitations and serious side effects, which continu...
Candida albicans is an opportunistic fungal pathogen of clinical relevance, and plant-derived antifungal agents have attracted interest because of rising resistance to conventional drugs. This study aimed to characterize the chemical composition of M...
The affinity of peptides is a crucial factor in studying peptide–protein interactions. Despite the development of various techniques to evaluate peptide–receptor affinity, the results may not always reflect the actual affinity of the pept...
Autotaxin (ATX) is considered as an interesting drug target for the therapy of several diseases. The goal of the research was to detect new ATX inhibitors which have novel scaffolds by using virtual screening. First, based on two diverse receptor-lig...
Leucyl-aminopeptidase (LAP), an important metallopeptidase, hydrolyses amino acid residues from the N-terminus of polypeptides and proteins, acting preferentially on the peptide bond formed by N-terminus leucine. A new leucyl-aminopeptidase was found...
Compound repurposing is an efficient method to save both time and costs by redirecting previously synthesized small molecules towards new biological targets. In this research, we employ computational methodologies to investigate and assess target eng...
Sortase A (SrtA) of Staphylococcus aureus has been identified as a promising target to a new type of antivirulent drugs, and therefore, the design of lead molecules with a low nanomolar range of activity and suitable drug-like properties is important...
The main protease (MPro) of coronaviruses (CoVs) is an essential enzyme involved in viral replication and represents an attractive target for antiviral drug discovery. Based on the similar binding pocket residues within the MPro of different CoVs, th...
Computational chemistry has played a central role in early-stage drug discovery by accelerating target selection, hit identification, and lead optimization. This review summarizes recent developments in molecular docking, pharmacophore modeling, mole...
In this study, in silico approaches, including multiple QSAR modeling, structural similarity analysis, and molecular docking, were applied to develop QSAR classification models as a fast screening tool for identifying highly-potent ABCA1 up-regulator...
Calcium homeostasis modulator 1 (CALHM1) is a protein responsible for causing Alzheimer’s disease. In the absence of an experimentally designed protein molecule, homology modelling was performed. Through homology modelling, different CALHM1 mod...
Polypharmacy increasingly has become a topic of public health concern, particularly as the U.S. population ages. Drug labels often contain insufficient information to enable the clinician to safely use multiple drugs. Because many of the drugs are bi...
Aims: Angiotensin-converting enzyme 2 (ACE2) plays an important role in the entry of coronaviruses into host cells. The current paper described how carnosine, a naturally occurring supplement, can be an effective drug candidate for coronavirus diseas...
Underwater wireless power transfer (UWPT) technology can improve the endurance of unmanned underwater vehicles (UUVs). The stability and efficiency of UWPT depend on the success rate of UUV docking. A novel detection model, TFDF-YOLO, is proposed for...
mPGES-1 is an enzyme, which, when activated by inflammatory factors, can cause prostaglandin E synthesis. Traditional non-steroidal anti-inflammatory drugs are capable of inhibiting prostaglandin production, yet they can also cause gastrointestinal r...
Lung cancer remains the leading cause of cancer-related mortality worldwide, with significant resistance to conventional therapies, highlighting the urgent need for novel therapeutic strategies. Moringa oleifera (M. oleifera), a medicinal plant rich...
The serotonin transporter (SERT) is a presynaptic membrane protein that terminates neuronal transmission of serotonin (5HT) by transporting its substrate into the emitting neuron. Recently new crystal structures of the Leucine Transporter (LeuT) with...
To address the poor effect of optical/visual guidance used in AUV terminal docking with strong background light and turbid water quality, an underwater electromagnetic guidance method based on the magnetic dipole model is proposed in this paper. Acco...
ABCG2 is an ABC membrane protein reverse transport pump, which removes toxic substances such as medicines out of cells. As a result, drug bioavailability is an unexpected change and negatively influences the ADMET (absorption, distribution, metabolis...
Catechol 2,3-dioxygenase (C23O) is the rate-limiting enzyme in the meta-cleavage pathway of aromatic compound degradation, yet its functional annotation within the structurally conserved VOC superfamily remains challenging due to high sequence homolo...
Leukotriene B4 (LTB4) is a potent, proinflammatory lipid mediator implicated in the pathologies of an array of inflammatory diseases and cancer. The biosynthesis of LTB4 is regulated by the leukotriene A4 hydrolase (LTA4H). Compounds capable of limit...
Fourteen novel antioxidant peptides were screened from the enzymatic hydrolysates of Asian swamp eel bone (ASEB) through an in silico analysis. Their ABTS and ORAC radical scavenging capacities were 1.70–4.29-fold and 2.79–5.90-fold highe...
Tamoxifen is the most frequently used anti-estrogen adjuvant treatment for estrogen receptor-positive breast cancer. However, it is associated with an increased risk of several serious side–effects, such as uterine cancer, stroke, and pulmonary embol...
The process of viral integration into the host genome is an essential step of the HIV-1 life cycle. The viral integrase (IN) enzyme catalyzes integration. IN is an ideal therapeutic enzyme targeted by several drugs; raltegravir (RAL), elvitegravir (E...
Neurodegenerative diseases, for example Alzheimer’s, are perceived as driven by hereditary, cellular, and multifaceted biochemical actions. Numerous plant products, for example flavonoids, are documented in studies for having the ability to pass the...
Newbuilding dry-docking is a part of the shipbuilding manufacturing process, common for vessels built on slipways. The subject of this research is steel-built vessels intended for non-restricted sea-going navigation. Based on former experience, the n...
Antimicrobial resistance (AMR) threatens the healthcare system worldwide with the rise of emerging drug resistant infectious agents. AMR may render the current therapeutics ineffective or diminish their efficacy, and its rapid dissemination can have...
Four new drug-based oxidovanadium (IV) complexes were synthesized and characterized by various spectral techniques, including molar conductance, magnetic measurements, and thermogravimetric analysis. Moreover, optimal structures geometry for all synt...
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