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The Current State of Neurosurgery in Afghanistan

Ammar A, Nawabi NLA, Hamzah R, Berger C, Jaweed M, Park KB, et al.

World Neurosurg, 2023 Jan;169:110-117.e1.
PMID: 36270595 DOI: 10.1016/j.wneu.2022.10.048

BACKGROUND: Afghanistan has suffered through conflicts that have detrimentally impacted its health care systems. The countries' neurosurgeons have worked through wars and political upheavals to build solid practices and handle large caseloads with minimal supplies and almost no modern tools. Understanding the current state of neurosurgery in Afghanistan and the challenges faced by Afghan physicians and patients is critical to improving the country's healthcare capacity.
METHODS: To assess neurosurgery research in Afghanistan, searches were conducted in databases for articles originating from Afghanistan neurosurgeons and/or neurosurgery departments. We developed a 30-question English-language survey to assess the current state of neurosurgical capacity. Surveys were distributed to neurosurgeons throughout Afghanistan via email with the assistance of our English-speaking Afghan neurosurgical colleagues.
RESULTS: The neurosurgical disease burden of Afghanistan is poorly understood due to the lack of centralized and accessible databases. There are an estimated 124 neurosurgeons in the country based on modeled data. Surveys showed that government hospitals are poorly equipped, with private and military hospitals having access to slightly more modernized equipment but less accessible to the general population. The country lacks neurosurgery research with only 15 papers discovered through database searches deemed relevant to neurosurgery with Afghan affiliations.
CONCLUSIONS: Afghanistan is facing existential humanitarian threats. Developing the country's neurosurgical capacity and general health care capabilities is crucial. Emphasis on training physicians and establishing communication routes, and aid deliverance with the country and its leaders is key to overcoming the many crises it faces.
Pseudotumoral Encephalic Schistosomiasis: A Literature Review

Ibrahim M, Gad K, Khan T, Yousef W, Shabbir Z, Najibullah M, et al.

World Neurosurg, 2024 Apr;184:5-13.
PMID: 38159601 DOI: 10.1016/j.wneu.2023.12.134

Pseudotumoral encephalic schistosomiasis (PES) is the chronic form of cerebral neuroschistosomiasis, and is rarely encountered in clinical practice. Clinically, PES closely resembles other intracranial space-occupying lesions including brain tumors. Laboratory investigations are usually inconclusive, and neuroradiologic findings are frequently reported as non-specific. Such diagnostic difficulties may result in delayed diagnosis and treatment. Across the literature, there is a paucity of information about and controversy over many aspects of the disease. Particularly, inconsistent magnetic resonance imaging (MRI) findings, a wide variation of medical treatment protocols, lacking consensus regarding the indications of surgery, and undetermined information regarding the impact of the extent of resection on prognosis. We herein review the pertinent literature with the aim of providing focused information regarding the pathogenesis of PES, its currently identified more distinctive neuroimaging features, and the indications and extent of surgery in light of the state-of-the-art operative neurosurgical practice. A distinctive multinodular arborizing pattern of PES lesions can often be observed on MRI in patients with PES. Praziquantel is considered by many authors to be the drug of choice in all cases, and seems to be effective at variable dose regimens. Although lesion excision utilizing current technology is generally safe, the indications and extent of surgery are still undetermined and should be decided on a case-by-case basis. Multicenter collaborative research is further needed to fill the existing gaps in the current knowledge on PES.
Spectrum of cholangitis in a rural setting in North-eastern Peninsular Malaysia

Khan TF, Raj SM, Visvanathan R

Trop Doct, 1993 Jul;23(3):117-8.
PMID: 8356738
Recurrent pyogenic cholangitis: 'sump syndrome' following choledochoduodenostomy

Khan TF, Sherazi ZA, Muniandy S, Mumtaz M

Trop Doct, 1997 Jan;27(1):51-2.
PMID: 9030026

An uncommon and late complication of side-to-side choledochoduodenostomy (CDD), the 'sump syndrome', developed in a patient 4 years after surgery. Recurrent right upper abdominal pain, fever with chills and rigors and latterly, mild jaundice made her seek repeated hospital admissions which were treated successfully with antibiotics. During the last admission, ultrasonography, endoscopic retrograde cholangiography (ERC), computerized scanning (CT) and hepatic iminodiacetic acid (HIDA) scan using Tc99m confirmed multiple intrahepatic calculi with proximal dilatation, debris in the distal blind segment and delayed excretion through the CDD. At surgery, the choledochoduodenostomy was taken down and a Rouxen-Y hepaticojejunostomy (RHJ) was fashioned after ductal clearance. The closed end of the Roux loop was placed subcutaneously for subsequent percutaneous access for cholangiography and removal of calculi. She is asymptomatic and well 28 months after surgery.
Seroprevalence of low avidity anti-Toxoplasma IgG in pregnant women and its relationship with their age and contact with cats

Khan K, Khan W, Khan T, Naaz G, Naheda A, Aqeel S

Trop Biomed, 2020 Dec 01;37(4):1038-1049.
PMID: 33612756 DOI: 10.47665/tb.37.4.1038

Toxoplasma gondii is a protozoan parasite that can infect all mammals, serving as intermediate hosts. The cause of congenital toxoplasmosis is transplacental transmission of the parasite to the foetus, resulting in wide range of manifestations from mild chorioretinitis to miscarriage. Its frequency can be reduced by early screening of pregnant women which is based mainly on tests for anti-Toxoplasma antibodies. We collected serum samples of 594 pregnant women (subjects) after taking their consent over a period of two years (2016-2018) and analyzed them for anti-Toxoplasma IgG by ELISA. The positive samples were then analyzed for IgG avidity test which could differentiate between recent and past infections. The seroprevalence was also correlated with the age of the subjects and their contact with cats. 162 subjects were found positive out of which only three showed a recent infection. After following up until delivery, one of them delivered a baby who had jaundice and was diagnosed with anti-Toxoplasma IgM at birth. The foetus of the second subject died in-utero, while the third woman delivered a normal baby after being given spiramycin when diagnosed with toxoplasmosis in the first trimester. It was found that most of the positive subjects had frequent contact with cats. Invasion of the parasite during third trimester resulted in death in-utero and jaundice. Most common cause of pregnancy wastage during our study was spontaneous abortions while pregnancy loss due to congenital anomalies was rare.
Assessment of Euphorbia retusa and Pulicaria undulata activity against Leishmania major and Toxoplasma gondii

Khan TA, Al Nasr IS, Mujawah AH, Koko WS

Trop Biomed, 2021 Mar 01;38(1):135-141.
PMID: 33797536 DOI: 10.47665/tb.38.1.023

Leishmaniasis and toxoplasmosis are parasitic protozoal diseases that pose serious health concerns, especially for immunocompromised people. Leishmania major and Toxoplasma gondii are endemic in Saudi Arabia and are particularly common in the Qassim Region. The present work was conducted to evaluate the in vitro antileishmanial and antitoxoplasmal activity of methanolic extracts and phytochemical fractions from two plants, Euphorpia retusa and Pulicaria undulata, which are ethnobotanical agents used to treat parasitic infection. Whole E. retusa and P. undulata plants were extracted with methanol and fractionated using petroleum ether, chloroform, ethyl acetate, n-butanol, and water and then were tested in vitro against L. major promastigote and the amastigote stages of T. gondii; the cytotoxicity of the extracts was tested against Vero cell line. The methanolic extracts of E. retusa and P. undulata exhibited promising antitoxoplasmal activity against T. gondii with EC50 values 5.6 and 12.7 μg mL-1, respectively. The chloroform fraction of P. undulata was the most potent, exhibiting an EC50 of 1.4 μg mL-1 and SI value of 12.1. It was also the most active fraction against both L. major promastigotes and amastigotes, exhibiting an EC50 of 3.9 and 3.8 μg mL-1 and SI values 4.4 and 4.5, respectively. The chloroform fraction from P. undulata is a very good candidate for the isolation of active antitoxoplasmal and antileishmanial ingredients; therefore, further phytochemical analysis for active compound isolation is highly recommended.
Fulltext Numerical investigation of the effect of stenosis geometry on the coronary diagnostic parameters

Kamangar S, Kalimuthu G, Badruddin IA, Badarudin A, Ahmed NJ, Khan TM

ScientificWorldJournal, 2014;2014:354946.
PMID: 25258722 DOI: 10.1155/2014/354946

The present study deals with the functional severity of a coronary artery stenosis assessed by the fractional flow reserve (FFR). The effects of different geometrical shapes of lesion on the diagnostic parameters are unknown. In this study, 3D computational simulation of blood flow in three different geometrical shapes of stenosis (triangular, elliptical, and trapezium) is considered in steady and transient conditions for 70% (moderate), 80% (intermediate), and 90% (severe) area stenosis (AS). For a given percentage AS, the variation of diagnostic parameters which are derived from pressure drop across the stenosis was found in three different geometrical shapes of stenosis and it was observed that FFR is higher in triangular shape and lower in trapezium shape. The pressure drop coefficient (CDP) was higher in trapezium shape and lower in triangular model whereas the LFC shows opposite trend. From the clinical perspective, the relationship between percentage AS and FFR is linear and inversely related in all the three models. A cut-off value of 0.75 for FFR was observed at 76.5% AS in trapezium model, 79.5% in elliptical model, and 82.7% AS for the triangular shaped model. The misinterpretation of the functional severity of the stenosis is in the region of 76.5%-82.7 % AS from different shapes of stenosis models.
Application of response surface methodology for the optimization of polycyclic aromatic hydrocarbons degradation from potable water using photo-Fenton oxidation process

Abd Manan TSB, Khan T, Sivapalan S, Jusoh H, Sapari N, Sarwono A, et al.

Sci Total Environ, 2019 May 15;665:196-212.
PMID: 30772550 DOI: 10.1016/j.scitotenv.2019.02.060

Polycyclic aromatic hydrocarbons (PAHs) are carcinogenic compounds, composed of benzene rings. The objective of this research was to identify the optimum condition for the degradation of PAHs contaminated water using photo-Fenton oxidation process via response surface methodology (RSM). Aqueous solution was prepared and potable water samples were collected from water treatment plants in Perak Tengah, Perak, Malaysia in September 2016. The reaction time, pH, molarity of H2O2 and FeSO4 were analyzed followed by RSM using aqueous solution. A five level central composite design with quadratic model was used to evaluate the effects and interactions of these parameters. The response variable was the percentage of total organic carbon (TOC) removal. PAHs quantification was done using gas chromatography mass spectrometry analysis. The regression line fitted well with the data with R2 value of 0.9757. The lack of fit test gives the highest value of Sum of Squares (15,666.64) with probability F value 0.0001 showing significant quadratic model. The optimum conditions were established corresponding to the percentage of TOC removal. The PAHs removal efficiency for potable water samples ranged from 76.4% to 91% following the first order of kinetic rates with R2 values of >0.95. Conventional water treatment techniques are not effective for PAHs removal. Thus, advanced oxidation processes may be considered as an alternative to conventional water treatment techniques in Malaysia and other developing countries.
Fulltext Diagnosis and management of blunt pancreatic trauma: a case report with review of the literature

Khan TF, Zahari A

Med J Malaysia, 1993 Jun;48(2):244-7.
PMID: 8350806

Details of a young logger who sustained a clean prevertebral transection of the pancreas to the left of the superior mesenteric vessels and a crush injury in segments 2 and 3 of the liver are presented. CT scan was not done but ultrasound scan revealed free intraperitoneal fluid and no comment was made about the pancreas. The pancreatic injury was discovered at laparotomy carried out 24 hours after admission and treated by resection.
Fulltext Modified subtotal cholecystectomy: a procedure for the difficult gall bladder

Khan TF

Med J Malaysia, 1992 Mar;47(1):65-8.
PMID: 1387453

Modified subtotal cholecystectomy involves removal of the gall bladder after circumferential division of the neck. Either the impacted stone or the surgeons finger was used as a guide to identify the neck. The stump cavity in the neck is obliterated with interrupted sutures to prevent recurrent stone formation. Indications for this procedure are obscure anatomy, due either to the severe inflammation in acute cholecystitis or dense adhesions in the small fibrosed gall bladder. The decision to perform modified subtotal cholecystectomy is taken during the operation. Forty three patients (14%) underwent this procedure during the period between August 85 and April 90. Out of 289 cholecystectomies performed seven were emergency and thirty-six were early cholecystectomies. With the increasing trend towards urgent and early cholecystectomy in acute cholecystitis the author has found this to be a safe and definitive procedure.
Fulltext Inherited human IFN-γ deficiency underlies mycobacterial disease

Kerner G, Rosain J, Guérin A, Al-Khabaz A, Oleaga-Quintas C, Rapaport F, et al.

J Clin Invest, 2020 Jun 01;130(6):3158-3171.
PMID: 32163377 DOI: 10.1172/JCI135460

Mendelian susceptibility to mycobacterial disease (MSMD) is characterized by a selective predisposition to clinical disease caused by the Bacille Calmette-Guérin (BCG) vaccine and environmental mycobacteria. The known genetic etiologies of MSMD are inborn errors of IFN-γ immunity due to mutations of 15 genes controlling the production of or response to IFN-γ. Since the first MSMD-causing mutations were reported in 1996, biallelic mutations in the genes encoding IFN-γ receptor 1 (IFN-γR1) and IFN-γR2 have been reported in many patients of diverse ancestries. Surprisingly, mutations of the gene encoding the IFN-γ cytokine itself have not been reported, raising the remote possibility that there might be other agonists of the IFN-γ receptor. We describe 2 Lebanese cousins with MSMD, living in Kuwait, who are both homozygous for a small deletion within the IFNG gene (c.354_357del), causing a frameshift that generates a premature stop codon (p.T119Ifs4*). The mutant allele is loss of expression and loss of function. We also show that the patients' herpesvirus Saimiri-immortalized T lymphocytes did not produce IFN-γ, a phenotype that can be rescued by retrotransduction with WT IFNG cDNA. The blood T and NK lymphocytes from these patients also failed to produce and secrete detectable amounts of IFN-γ. Finally, we show that human IFNG has evolved under stronger negative selection than IFNGR1 or IFNGR2, suggesting that it is less tolerant to heterozygous deleterious mutations than IFNGR1 or IFNGR2. This may account for the rarity of patients with autosomal-recessive, complete IFN-γ deficiency relative to patients with complete IFN-γR1 and IFN-γR2 deficiencies.
Fulltext Anomalous pancreatico-biliary junction--a non-dilated biliary system and gallbladder carcinoma

Toufeeq Khan TF, Hayat FZ, Muniandy S

Singapore Med J, 1998 Jan;39(1):25-6.
PMID: 9557100

Anomalous pancreatico-biliary junction (APBJ) is commonly associated with cystic dilatation of the bile ducts but recently, several cases without the cystic dilatation have been reported. We treated a young female patient with intractable back and epigastric pain of three months duration. The spine was normal on magnetic resonance imaging (MRI), but several lymph nodes were seen around the coeliac axis. An APBJ, a non-cystic biliary system, non-filling of the gallbladder and an irregular right margin of the bile duct were evident on endoscopic retrograde pancreatography (ERCP), which was highly suggestive of gallbladder (GB) malignancy. At surgery, the GB was hard with local infiltration of the bile duct. Numerous large para-aortic and supraduodenal lymph nodes were present and only a biopsy was possible. Details of the case are presented and the growing etiological importance of an APBJ, especially without cystic biliary dilatation in gallbladder carcinogenesis is discussed.
Fulltext Mirizzi syndrome--a report of 3 cases with a review of the present classifications

Khan TF, Muniandy S, Hayat FZ, Sherazi ZA, Nawaz MH

Singapore Med J, 1999 Mar;40(3):171-3.
PMID: 10402897

We report three cases of Mirizzi syndrome, two with external compression of the common hepatic duct and another with cystobiliary fistula. All patients presented with jaundice. The diagnosis was suggested by ultrasonography and confirmed by endoscopic retrograde cholangiography (ERC). All three had the stones removed surgically, one through a choledochotomy, another through an opening in the gall bladder and the third at the time of subtotal cholecystectomy. We would like to propose a simple classification of Mirizzi syndrome, based on surgical procedures necessary for the correction of the pathological anatomy. If it involves the removal of calculi with some form of cholecystectomy, we consider it as Type I, whereas Type II involves the construction of a hepaticojejunostomy apart from the removal of calculi.
Fulltext Acute pancreatitis in north-eastern peninsular Malaysia: an unusual demographic and aetiological pattern

Raj SM, Lopez D, Thambidorai CR, Kandasamy P, Toufeeq Khan TF, Mohamad H, et al.

Singapore Med J, 1995 Aug;36(4):371-4.
PMID: 8919148

A survey of 142 cases of acute pancreatitis was undertaken in two major hospitals serving the state of Kelantan in Malaysia. Females outnumbered males by a ratio of more than 3:1. The incidence among females peaked in the third decade of life. Twenty-one percent (23/109) of the females were pregnant. Ultrasonography revealed gallstones in only 9.4% (13/138). However, abnormalities of serum transaminases were found in 35% (35/100), suggesting that occult gallstones or microlithiasis may be the cause in a significant proportion of patients. Alcohol was virtually absent as an aetiological factor. There was a higher frequency of Ascaris infection in this group than a control hospital population (11/35 vs 33/242; p < 0.02) suggesting that ascariasis may be an important cause of acute pancreatitis in Kelantan. Only 8.4% fell into the category of severe pancreatitis. The overall mortality rate was 2.1%.
Fulltext Bilio-enteric anastomoses: results in benign and malignant conditions

Toufeeq Khan TF, Lwin M, Ulah S, Zahari A, Mokti I

Singapore Med J, 1993 Dec;34(6):545-50.
PMID: 8153721

Twenty bilio-enteric anastomoses were performed or managed from May 1990 to December 1992. Recurrent pyogenic cholangitis (RPC) and pancreatic cancer were the commonest conditions which required drainage procedures. Roux-en-Y hepatico-jejunostomy (RHJ) was performed in 9 patients, 4 for RPC, one for pancreatic cancer, another for a cholangiocarcinoma, 2 following excision of choledochal cyst and one hepatico-jejunostomy was part of a Whipple reconstruction. Roux-en-Y side to side choledocho-jejunostomy (CDJ) was performed in one patient. Choledocho-duodenostomy (CDD) was performed in 6, 4 for obstructive jaundice due to choledocholithiasis, one for RPC and one in a choledochal cyst. One patient operated elsewhere presented with complications after a CDD. Palliative cholecysto-jejunostomy (CYJ) was carried out in 4 patients with pancreatic malignancy. All benign conditions were treated by hepatico-jejunostomy and choledocho-duodenostomy, while three patients with malignant conditions were treated by hepatico-jejunostomy. Permanent subcutaneous access loops were provided when recurrent problems were anticipated, 4 in RPC and one after subtotal resection of a cholangiocarcinoma. Based on this study, we found Roux-en-Y hepatico-jejunostomy a versatile drainage procedure, which was useful in both benign and malignant diseases.
Fulltext Agenesis of the gall bladder with duplication cysts of the hepatic flexure--a case report and literature review

Toufeeq Khan TF, Baqai FU

Singapore Med J, 1993 Apr;34(2):181-2.
PMID: 8266167

A 24-year-old lady with recurrent upper abdominal pain, underwent surgery for cholelithiasis based on imaging diagnosis by ultrasound scanning. At laparotomy, the gall bladder could not be found either in its normal or ectopic locations. The diagnosis of agenesis of the gall bladder was confirmed by operative cholangiography. Duplication cysts of the hepatic flexure were discovered in the position normally occupied by the gall bladder. The stony hard faeces in the cysts were probably interpreted as gallstones on ultrasound. This rare condition is discussed and the importance of intraoperative cholangiography is stressed.
Fulltext Ascarid worms causing recurrent cholangitis in a patient with an obstructing ampullary tumour

Khan TF, Zahari A, Sherazi ZA, Visvanathan R

Singapore Med J, 1993 Oct;34(5):462-3.
PMID: 8153702

This is a report of a 57-year-old Malay lady who presented with recurrent episodes of cholangitis and septicaemia. A dilated biliary tree caused by a stenosing periampullary tumour was found to contain adult round worms. A pancreatico-duodenectomy was performed following biliary decompression. Ascarid worms are a rare cause of cholangitis in malignant biliary obstruction.
Fulltext Strength enhancement of concrete using incinerated agricultural waste as supplementary cement materials

Manan TSBA, Kamal NLM, Beddu S, Khan T, Mohamad D, Syamsir A, et al.

Sci Rep, 2021 06 16;11(1):12722.
PMID: 34135374 DOI: 10.1038/s41598-021-92017-1

The potassium (K) and sodium (Na) elements in banana are needed for hydration reaction that can enhance the strength properties of concrete. This research aims (a) to determine the material engineering properties of banana skin ash (BSA) and concrete containing BSA, (b) to measure the strength enhancement of concrete due to BSA, and (c) to identify optimal application of BSA as supplementary cement materials (SCM) in concrete. The BSA characterization were assessed through X-ray fluorescence (XRF) and Blaine's air permeability. The workability, compressive strength, and microstructures of concrete containing BSA were analysed using slump test, universal testing machine (UTM) and scanning electron microscope (SEM). A total of 15 oxides and 19 non-oxides elements were identified in BSA with K (43.1%) the highest and Na was not detected. At 20 g of mass, the BSA had a higher bulk density (198.43 ± 0.00 cm3) than ordinary Portland cement (OPC) (36.32 ± 0.00 cm3) indicating availability of large surface area for water absorption. The concrete workability was reduced with the presence of BSA (0% BSA: > 100 mm, 1% BSA: 19 ± 1.0 mm, 2%: 15 ± 0.0 mm, 3% BSA: 10 ± 0.0 mm). The compressive strength increased with the number of curing days. The concrete microstructures were improved; interfacial transition zones (ITZ) decreased with an increase of BSA. The optimal percentage of BSA obtained was at 1.25%. The established model showed significant model terms (Sum of Squares = 260.60, F value = 69.84) with probability of 0.01% for the F-value to occur due to noise. The established model is useful for application in construction industries.
Fulltext A secure and dependable trust assessment (SDTS) scheme for industrial communication networks

Khan T, Singh K, Ahmad K, Ahmad KAB

Sci Rep, 2023 Feb 02;13(1):1910.
PMID: 36732583 DOI: 10.1038/s41598-023-28721-x

Due to tamper-resistant sensor nodes and wireless media, Industrial Wireless Sensor Networks (WSNs) are susceptible to various security threats that severely affect industrial/business applications. The survival of sensor networks is highly dependent on the flourishing collaboration of sensor nodes. Trust management schemes seem to be realistic and promising techniques to improve security as well as cooperation (dependability) among sensor nodes by estimating the trust level (score) of individual sensor nodes. This research paper presents a well-organized and motivating secure, dependable trust assessment (SDTS) scheme for industrial WSNs to cope with unexpected behavior such as an on-off attack, bad-mouthing attack, garnished attack, etc., by employing robust trust evaluation components based on success ratio and node misbehaviour. SDTS incorporates an interesting trust evaluation function in which the trust range can be adjusted in accordance with the application requirement. SDTS include direct communication trust, indirect communication trust, data trust, and misbehavior-based trust to defend the multiple internal attacks. SDTS works according to the behavior of nodes, i.e., whether the sensor nodes are interacting frequently or not. Moreover, abnormal attenuation and dynamic slide lengths are incorporated in the proposed model (SDTS) to deal with various natural calamities and internal attacks. SDTS is compared against three recent state-of-the-art methods and found efficient in terms of ease of trust assessment, false-positive rate (2.5%), false-negative rate (2%), attack detection rate (90%), detection accuracy (91%), average energy consumption (0.40 J), and throughput (108 Kbps) under the load of 500 sensor nodes with 50% malicious nodes. Investigational results exhibit the potency of the proposed scheme.
Fulltext Blocking key mutated hotspot residues in the RBD of the omicron variant (B.1.1.529) with medicinal compounds to disrupt the RBD-hACE2 complex using molecular screening and simulation approaches

Khan A, Randhawa AW, Balouch AR, Mukhtar N, Sayaf AM, Suleman M, et al.

RSC Adv, 2022 Mar 01;12(12):7318-7327.
PMID: 35424688 DOI: 10.1039/d2ra00277a

A new variant of SARS-CoV-2 known as the omicron variant (B.1.1.529) reported in South Africa with 30 mutations in the whole spike protein, among which 15 mutations are in the receptor-binding domain, is continuously spreading exponentially around the world. The omicron variant is reported to be highly contagious with antibody-escaping activity. The emergence of antibody-escaping variants is alarming, and thus the quick discovery of small molecule inhibitors is needed. Hence, the current study uses computational drug screening and molecular dynamics simulation approaches (replicated) to identify novel drugs that can inhibit the binding of the receptor-binding domain (RBD) with hACE2. Screening of the North African, East African and North-East African medicinal compound databases by employing a multi-step screening approach revealed four compounds, namely (-)-pipoxide (C1), 2-(p-hydroxybenzyl) benzofuran-6-ol (C2), 1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(E)-3-hydroxy-1-propenyl]-2-methoxyphenoxy}-1,3-propanediol (C3), and Rhein (C4), with excellent anti-viral properties against the RBD of the omicron variant. Investigation of the dynamics demonstrates stable behavior, good residue flexibility profiles, and structural compactness. Validation of the top hits using computational bioactivity analysis, binding free energy calculations and dissociation constant (K D) analysis also indicated the anti-viral properties of these compounds. In conclusion, this study will help in the design and discovery of novel drug therapeutics, which may be used against the emerging omicron variant of SARS-CoV-2.

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